IMPPAT Phytochemical information: 
Histamine

Histamine
Summary

SMILES: NCCc1cnc[nH]1
InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
DeepSMILES: NCCccnc[nH]5
Scaffold Graph/Node/Bond level: c1c[nH]cn1
Scaffold Graph/Node level: C1CNCN1
Scaffold Graph level: C1CCCC1
Functional groups: CN; c[nH]c; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Amines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Histidine alkaloids
NP Classifier Class: Imidazole alkaloids
Synonymous chemical names:
histamine
External chemical identifiers:
CID:774; ChEMBL:CHEMBL90; ChEBI:18295; ZINC:ZINC000000388081; FDASRS:820484N8I3; SureChEMBL:SCHEMBL2279; MolPort-002-042-264
Chemical structure download


Histamine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


Histamine
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5601


Histamine
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.39
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Histamine
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000014930HEBP1900
ENSP00000019103SCTR900
ENSP00000054668UTS2900
ENSP00000078429GNA11907
ENSP00000171757P2RY10900
ENSP00000176183DRD4935
ENSP00000176195SCT933
ENSP00000215832MAPK1700
ENSP00000216629BDKRB1954
ENSP00000217270PROKR2935
ENSP00000217305PDYN912
ENSP00000217386OXT931
ENSP00000218721MLNR935
ENSP00000222304HAMP800
ENSP00000223642C5909
ENSP00000225831CCL2841
ENSP00000225992PPY908
ENSP00000226317CXCL6900
ENSP00000226413GNRHR935
ENSP00000226730IL2878
ENSP00000231188GRM6909
ENSP00000231449IL4926
ENSP00000234371KISS1R935
ENSP00000234961OPRD1935
ENSP00000235382RGS2900
ENSP00000237527GHRH911
ENSP00000239938EGR1800
ENSP00000240615TAS2R8900
ENSP00000240619TAS2R10900
ENSP00000240652IAPP900
ENSP00000240687TAS2R7900
ENSP00000240691TAS2R9900
ENSP00000240874KALRN908
ENSP00000241256GHSR935
ENSP00000242152NPY924
ENSP00000243911MC3R935
ENSP00000245457PTGER2935
ENSP00000245907C3914
ENSP00000245983GNRH2900
ENSP00000246115S1PR4900
ENSP00000246549FFAR2900
ENSP00000246553FFAR1900
ENSP00000246657CCR7907
ENSP00000247879TAS2R3900
ENSP00000247881TAS2R4900
ENSP00000247883TAS2R5900
ENSP00000248076F2RL3900
ENSP00000249016MCHR1935
ENSP00000249041GALR3935
ENSP00000249284TAS2R16900
ENSP00000250378CMA1782
ENSP00000253799AOC2908
ENSP00000254235ADCY7900
ENSP00000255008SSTR4935
ENSP00000255262NMUR2935
ENSP00000255380CHRM3920
ENSP00000256010NTS946
ENSP00000256857GRP933
ENSP00000256906HRH4999
ENSP00000257068MTNR1B907
ENSP00000257254APLNR935
ENSP00000257497ANXA1900
ENSP00000258042NMBR935
ENSP00000258400HTR2B943
ENSP00000258743IL6897
ENSP00000259607CCL21900
ENSP00000259631CCL27900
ENSP00000260402PLCB2900
ENSP00000260600ADCY3900
ENSP00000261405VWF833
ENSP00000262178VIPR2900
ENSP00000262186KCNH2824
ENSP00000262441GLP2R900
ENSP00000262958GNA15908
ENSP00000263025MAPK3728
ENSP00000263341IL1B865
ENSP00000263864VAMP8708
ENSP00000263967PIK3CA908
ENSP00000264218NMU900
ENSP00000264657STAT3819
ENSP00000264708POMC925
ENSP00000264832ICAM1891
ENSP00000265023KNG1970
ENSP00000265572OPRK1954
ENSP00000265643GAL924
ENSP00000267017NPFF907
ENSP00000267377SSTR1935
ENSP00000267549GPR65935
ENSP00000267845HDC995
ENSP00000270631PTH2900
ENSP00000271331PROK1900
ENSP00000272190REN839
ENSP00000272644GPR17900
ENSP00000272847PTH2R900
ENSP00000272928ACKR3935
ENSP00000273430AGTR1935
ENSP00000274335PIK3R1900
ENSP00000275216TAAR1948
ENSP00000276198HTR2C947
ENSP00000276373SLC18A1927
ENSP00000276414GNRH1980
ENSP00000276571CRH925
ENSP00000276927IFNA1818
ENSP00000277942NPFFR1935
ENSP00000278175ADM909
ENSP00000278379SLC1A2800
ENSP00000279230PLCB3908
ENSP00000280097HNMT990
ENSP00000280155ADRA2A944
ENSP00000281806MCHR2941
ENSP00000282018CYSLTR2923
ENSP00000282091PTH909
ENSP00000282753GRM1900
ENSP00000283916TMPRSS11D862
ENSP00000284981APP907
ENSP00000286355ADCY8900
ENSP00000286548GNAQ923
ENSP00000286758CXCL13910
ENSP00000287641SST988
ENSP00000287907HTR5A935
ENSP00000289753HTR6965
ENSP00000291294PTGIR943
ENSP00000292174CXCR5900
ENSP00000292301CCR2942
ENSP00000292303CCR5941
ENSP00000292513PTGER1941
ENSP00000292596LTC4S750
ENSP00000293272CCL5936
ENSP00000293275CCL16900
ENSP00000293330HCRT943
ENSP00000293599AQP5800
ENSP00000293778CXCL16900
ENSP00000293897SSTR5935
ENSP00000294016ADCY9900
ENSP00000294728VCAM1847
ENSP00000294954LHCGR907
ENSP00000295589CCKAR942
ENSP00000295619PROK2907
ENSP00000295683CXCR1907
ENSP00000295897ALB889
ENSP00000296026CXCL3900
ENSP00000296027CXCL5900
ENSP00000296028PPBP908
ENSP00000296140CCR1941
ENSP00000296545IL15883
ENSP00000296641F2RL2900
ENSP00000296677F2RL1924
ENSP00000296795TLR3819
ENSP00000296871CSF2961
ENSP00000297313RGS20900
ENSP00000297323ADCY1900
ENSP00000297469GPER1920
ENSP00000297494NOS3854
ENSP00000297785ALDH1A1837
ENSP00000298171TSHR907
ENSP00000298386RXFP2900
ENSP00000298440OXGR1900
ENSP00000298472SLC18A2926
ENSP00000299178AVPR1A935
ENSP00000299727GALR1935
ENSP00000299766MC4R935
ENSP00000300108TAC3913
ENSP00000301908PNOC900
ENSP00000301974PTAFR907
ENSP00000302079C3AR1916
ENSP00000302150PRL828
ENSP00000302707FPR1900
ENSP00000302811MTNR1A907
ENSP00000302846PTGER4942
ENSP00000302935IL16874
ENSP00000303248RXFP1900
ENSP00000303325TACR3918
ENSP00000303424PTGDR940
ENSP00000303452TRH980
ENSP00000303522TACR1936
ENSP00000303686NTSR2935
ENSP00000303775PROKR1935
ENSP00000304133SCG2800
ENSP00000304414CXCR6935
ENSP00000304501ADORA2B935
ENSP00000304767P2RY1935
ENSP00000305372ADRB2974
ENSP00000305416S1PR1921
ENSP00000305464APLN900
ENSP00000305651CXCL10912
ENSP00000305877NMUR1935
ENSP00000306129DRD5935
ENSP00000306138GRM5900
ENSP00000306245FOS847
ENSP00000306490CHRM1900
ENSP00000306512IL8987
ENSP00000306662ADRA1B935
ENSP00000306884CXCL11900
ENSP00000307235EIF2AK3800
ENSP00000307259P2RY12908
ENSP00000307445LTB4R949
ENSP00000307713BDKRB2929
ENSP00000307766HTR1E935
ENSP00000307822NPFFR2935
ENSP00000308361P2RY14900
ENSP00000308549ADORA1941
ENSP00000308720PRSS1708
ENSP00000308815CCL19900
ENSP00000308925TLR10824
ENSP00000309124OLR1800
ENSP00000309493GPRC6A900
ENSP00000309771P2RY6900
ENSP00000309818TRHR935
ENSP00000310305P2RY2909
ENSP00000310405XCR1900
ENSP00000311405ADCY6900
ENSP00000312029UCP2700
ENSP00000312126ADCY4900
ENSP00000312262ADRBK1900
ENSP00000312999GNAI2910
ENSP00000313661HTR1D943
ENSP00000313681SPHK1893
ENSP00000315011EDNRA941
ENSP00000316244HTR1A951
ENSP00000318077MC5R935
ENSP00000319635CXCR2911
ENSP00000319744GPR4900
ENSP00000319984CHRM2908
ENSP00000320180GHRHR900
ENSP00000320376P2RY13900
ENSP00000321106TAC1965
ENSP00000321326F2R900
ENSP00000321999PTH1R900
ENSP00000322788MMP1723
ENSP00000322924HTR1F945
ENSP00000323516UTS2R935
ENSP00000323926TRPM8822
ENSP00000324248PENK908
ENSP00000324270OXTR935
ENSP00000324856STK11700
ENSP00000326432CCR8900
ENSP00000327246VIPR1900
ENSP00000327251NOS2930
ENSP00000327652935
ENSP00000327724TAS2R60900
ENSP00000327875LPAR5900
ENSP00000328230FFAR3900
ENSP00000328472S1PR5908
ENSP00000328708RXFP3935
ENSP00000328818GPR132900
ENSP00000329684GALR2935
ENSP00000330070NPW900
ENSP00000330138SSTR3935
ENSP00000330284NPBWR1935
ENSP00000331358GAST994
ENSP00000331746CALCA912
ENSP00000332049CD86825
ENSP00000332225PMCH911
ENSP00000332504CCR10900
ENSP00000332591NPY2R935
ENSP00000332659CCR4935
ENSP00000332766NPB900
ENSP00000332812PTGDR2911
ENSP00000332973SMAD3833
ENSP00000333194RGS19900
ENSP00000333821MC2R935
ENSP00000334050TAS2R42900
ENSP00000334105PLCB4900
ENSP00000334145F3741
ENSP00000334448GNG2900
ENSP00000334650KCNK18800
ENSP00000335544CCKBR955
ENSP00000335560900
ENSP00000335657CCK939
ENSP00000336630ADORA2A935
ENSP00000336764OPRL1935
ENSP00000337128EDN3900
ENSP00000337949HTR7993
ENSP00000338072AVPR2935
ENSP00000338185PLCB1910
ENSP00000338562STX3748
ENSP00000339299TRIO908
ENSP00000339377NPY5R935
ENSP00000339393CCR6900
ENSP00000340191FPR2900
ENSP00000340526UTS2B900
ENSP00000340943CRHR2900
ENSP00000341821FPR3900
ENSP00000342560HRH3999
ENSP00000342952ADCY2911
ENSP00000343027GNAI1900
ENSP00000343040HMGB1800
ENSP00000343428GPR18900
ENSP00000343782ADRB3954
ENSP00000344173GRM8900
ENSP00000344353LPAR6900
ENSP00000344456CTNNB1800
ENSP00000345008FBLN5800
ENSP00000345487QRFP900
ENSP00000346017CALCB900
ENSP00000347197C5AR1911
ENSP00000348918SAA1900
ENSP00000349003PTGER3946
ENSP00000349478HCAR1900
ENSP00000350005GIP900
ENSP00000350198SSTR2935
ENSP00000350256CCR9935
ENSP00000350348GRM7900
ENSP00000350616DDC937
ENSP00000350878S1PR3910
ENSP00000351671CCL20900
ENSP00000351755LPAR1935
ENSP00000352561CALCR900
ENSP00000352839NPSR1941
ENSP00000353198PYY919
ENSP00000353915HTR4944
ENSP00000354193AOC1951
ENSP00000354280PRSS3708
ENSP00000354416CCL28900
ENSP00000354569935
ENSP00000354652NPY1R935
ENSP00000354859DRD2942
ENSP00000354901CXCL9909
ENSP00000354932TLR1825
ENSP00000355156SUCNR1900
ENSP00000355316GRM3900
ENSP00000355523RGS7909
ENSP00000355627AGT908
ENSP00000355920SLC22A2900
ENSP00000355930SLC22A1900
ENSP00000356162KISS1900
ENSP00000356213VIP934
ENSP00000356429RGS1907
ENSP00000356430RGS18908
ENSP00000356438PTGS2871
ENSP00000356792XCL1900
ENSP00000356793XCL2900
ENSP00000357301RXFP4935
ENSP00000358099RGS10900
ENSP00000358301ADRB1962
ENSP00000358511CNR1942
ENSP00000358525NGF843
ENSP00000358730ADORA3929
ENSP00000358783NPBWR2935
ENSP00000358867GNAI3900
ENSP00000358963HTR1B944
ENSP00000359532NTSR1935
ENSP00000359643LPAR3935
ENSP00000359793PTGFR935
ENSP00000359899HCRTR2935
ENSP00000360141GNAS910
ENSP00000360973AGTR2935
ENSP00000361125VEGFA860
ENSP00000361141OPN4935
ENSP00000361668EDN2900
ENSP00000362353GLP1R900
ENSP00000362398900
ENSP00000362401CYSLTR1930
ENSP00000362403TACR2914
ENSP00000362795CXCR3909
ENSP00000362810HCRTR1941
ENSP00000363089TLR4863
ENSP00000363296GRM4900
ENSP00000363431NPY4R935
ENSP00000363596CNR2935
ENSP00000363643P2RY4900
ENSP00000365807GNA14900
ENSP00000366061NMS900
ENSP00000366416EDNRB940
ENSP00000366506HRH2997
ENSP00000367869900
ENSP00000367930OXER1900
ENSP00000367959HTR2A996
ENSP00000368683EDN1914
ENSP00000368766ADRA1D935
ENSP00000369643GRPR950
ENSP00000369647AVP912
ENSP00000369960ADRA1A935
ENSP00000370571TH877
ENSP00000371554SOD3800
ENSP00000371932TAS2R1900
ENSP00000372750CHRM5900
ENSP00000373169DRD3935
ENSP00000375066HCAR2900
ENSP00000375086CCL25900
ENSP00000375091TAS2R19900
ENSP00000375093TAS2R31900
ENSP00000375095TAS2R13900
ENSP00000375893GPR55900
ENSP00000376609GRK5909
ENSP00000377948QRFPR935
ENSP00000378089NMB900
ENSP00000378492GRM2900
ENSP00000379086ADM2900
ENSP00000379110CXCL1918
ENSP00000379140CXCL12909
ENSP00000379213PTHLH900
ENSP00000379514ADCYAP1R1900
ENSP00000380227ITGA4800
ENSP00000380247HRH1994
ENSP00000381105NPS945
ENSP00000381333CRHR1908
ENSP00000381339GNAT3900
ENSP00000382659TRPV1841
ENSP00000383558GCGR900
ENSP00000384665LPAR2935
ENSP00000384708FSHR907
ENSP00000386069ADRA2C944
ENSP00000386201TAS2R41900
ENSP00000386210TAS2R40900
ENSP00000386229RGS14900
ENSP00000386884CXCR4941
ENSP00000387230UPP2850
ENSP00000387281ADRA2B944
ENSP00000387662GCG918
ENSP00000388825MLN908
ENSP00000393312FGFR1800
ENSP00000393333TBXA2R972
ENSP00000394624OPRM1949
ENSP00000397181RGS4907
ENSP00000398698TNF884
ENSP00000405095TAS2R39900
ENSP00000409378CHRM4900
ENSP00000411658ADCYAP1911
ENSP00000412237IL10879
ENSP00000415183MUC2800
ENSP00000419361ADCY5900
ENSP00000420194CASR920
ENSP00000424040TAS2R50900
ENSP00000427279CXCL2907
ENSP00000428824GPBAR1900
ENSP00000431719TAS2R43900
ENSP00000433290LTB4R2944
ENSP00000434045GPR68900
ENSP00000435591MUC5AC889
ENSP00000436450TAS2R46900
ENSP00000436714HCAR3900
ENSP00000441600CCR3952
ENSP00000441624TAS2R20900
ENSP00000441949TAS2R14900
ENSP00000444736TAS2R30900
ENSP00000448219TAS2R38900
ENSP00000451030RGS6900
ENSP00000451605MC1R935
ENSP00000459962841
ENSP00000466933S1PR2909
ENSP00000467494GIPR900
ENSP00000468991MTRNR2L12900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.