IMPPAT Phytochemical information: 
Dimethyl sulfoxide

Dimethyl sulfoxide
Summary

SMILES: CS(=O)C
InChI: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChIKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
DeepSMILES: CS=O)C
Functional groups: CS(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Sulfoxides
Synonymous chemical names:
dimethyl sulfoxide
External chemical identifiers:
CID:679; ChEMBL:CHEMBL504; ChEBI:28262; ZINC:ZINC000005224188; FDASRS:YOW8V9698H; SureChEMBL:SCHEMBL59; MolPort-002-317-295
Chemical structure download


Dimethyl sulfoxide
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


Dimethyl sulfoxide
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 0.3982


Dimethyl sulfoxide
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.21
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


Dimethyl sulfoxide
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000001008FKBP4800
ENSP00000061240TLL1800
ENSP00000164139PYGM795
ENSP00000178638CA12800
ENSP00000181383CPB2800
ENSP00000209668ADH1A748
ENSP00000212015SIRT1758
ENSP00000215631GADD45B822
ENSP00000215832MAPK1881
ENSP00000216117HMOX1859
ENSP00000216392PYGL712
ENSP00000216840RABGGTA795
ENSP00000216911AURKA828
ENSP00000216962PYGB712
ENSP00000217244CSNK2A1818
ENSP00000223095SERPINE1828
ENSP00000225174PPIF800
ENSP00000225831CCL2849
ENSP00000226299LAP3794
ENSP00000227507CCND1870
ENSP00000229270TPI1742
ENSP00000229319LDHB786
ENSP00000229794MAPK14870
ENSP00000237014TTR826
ENSP00000241052CAT766
ENSP00000246166FNTB795
ENSP00000249042TST704
ENSP00000252945CYP2E1846
ENSP00000256078KRAS886
ENSP00000256119CA1819
ENSP00000258743IL6833
ENSP00000258960NMT1762
ENSP00000259750TTBK1800
ENSP00000260433CYP19A1857
ENSP00000261267LYZ825
ENSP00000261483MAN2A1720
ENSP00000261769CDH1903
ENSP00000262300PKMYT1800
ENSP00000262367CREBBP824
ENSP00000263025MAPK3893
ENSP00000263253EP300866
ENSP00000263377BRD4822
ENSP00000264832ICAM1848
ENSP00000265462PRDX5840
ENSP00000265734CDK6838
ENSP00000269122CLTC815
ENSP00000270142SOD1828
ENSP00000272190REN871
ENSP00000274026CCNA2846
ENSP00000282276MARS2788
ENSP00000285379CA2837
ENSP00000287394ATAD2800
ENSP00000289359MITD1800
ENSP00000292095877
ENSP00000295256HPGDS848
ENSP00000295897ALB721
ENSP00000296412ADH5731
ENSP00000297258FABP5800
ENSP00000297988AQP7800
ENSP00000301776ASRGL1800
ENSP00000302728GUSB702
ENSP00000303211ACHE824
ENSP00000303423FNTA795
ENSP00000304767P2RY1737
ENSP00000305714BMP1800
ENSP00000306245FOS850
ENSP00000306512IL8877
ENSP00000306606ADH1B748
ENSP00000308176BTK819
ENSP00000308541F2838
ENSP00000308938PLG825
ENSP00000309542PGA5712
ENSP00000309591PRKACA741
ENSP00000317473RABGGTB795
ENSP00000318585BACE1886
ENSP00000319377NLRP12800
ENSP00000319730PRSS8800
ENSP00000320935SLC2A4825
ENSP00000322192PGA3712
ENSP00000324270OXTR800
ENSP00000324806GSK3B856
ENSP00000325290GSG2800
ENSP00000327251NOS2732
ENSP00000327513CSF1835
ENSP00000328674CLDN6700
ENSP00000332979BACE2859
ENSP00000334145F3804
ENSP00000335153HSP90AA1858
ENSP00000337088MEN1800
ENSP00000337825LCK834
ENSP00000337915CYP3A4983
ENSP00000338160816
ENSP00000338703UGP2752
ENSP00000344193RNASE1811
ENSP00000344220PDPK1818
ENSP00000345502PDE4D800
ENSP00000348395NPEPL1701
ENSP00000350767HIST4H4752
ENSP00000352516DNMT1824
ENSP00000353655MAN2A2741
ENSP00000354532PNP773
ENSP00000355657HIST3H3724
ENSP00000355966NEK2800
ENSP00000356825ADCY10837
ENSP00000357153CD1D810
ENSP00000357981CTSS847
ENSP00000358140EIF3A800
ENSP00000359719PRKACB741
ENSP00000359799DNAJB4800
ENSP00000360266JUN875
ENSP00000360372CYP2C19800
ENSP00000360569SCP2752
ENSP00000361021PTEN864
ENSP00000361562CTSA834
ENSP00000362608PIM1819
ENSP00000363092PRKG1710
ENSP00000364709F10800
ENSP00000367207MYC926
ENSP00000367391PGA4712
ENSP00000367407NMT2762
ENSP00000368552SIRT5805
ENSP00000369862COL4A3BP800
ENSP00000369927AKR1C3800
ENSP00000370938CDK8800
ENSP00000371138FKBP1A828
ENSP00000378359ADH6748
ENSP00000378505CLK3800
ENSP00000378702BRD2817
ENSP00000380318MPST704
ENSP00000381657DOT1L786
ENSP00000381740PARP3800
ENSP00000384288MYCBP2795
ENSP00000387230UPP2802
ENSP00000396308DHFR851
ENSP00000398017CLDN9700
ENSP00000398632CD44845
ENSP00000419970POR864
ENSP00000420269ADH7748
ENSP00000428982CCNC800
ENSP00000435061701
ENSP00000438284PDE10A795
ENSP00000441691ITGAM869
ENSP00000443140FNTB704
ENSP00000445175LDHA807
ENSP00000452780B2M839
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.