IMPPAT Phytochemical information: 
Estrone
Estrone
Summary

SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
DeepSMILES: Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C
Scaffold Graph/Node/Bond level: O=C1CCC2C1CCC1c3ccccc3CCC12
Scaffold Graph/Node level: OC1CCC2C1CCC1C3CCCCC3CCC21
Scaffold Graph level: CC1CCC2C1CCC1C3CCCCC3CCC21
Functional groups: CC(C)=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Estrane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Estrane steroids
Synonymous chemical names:
estrone
External chemical identifiers:
CID:5870; ChEMBL:CHEMBL1405; ChEBI:17263; ZINC:ZINC000013509425; FDASRS:X9XKA379T9; SureChEMBL:SCHEMBL21702; MolPort-001-742-529
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Estrone
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
Estrone
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 0
Ghose filter RDKit Passed
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 0.7779
Estrone
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.73
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Estrone
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000199936HSD17B2970
ENSP00000206249ESR1980
ENSP00000215832MAPK1700
ENSP00000216500DHRS7700
ENSP00000217961STS909
ENSP00000222982CYP3A5919
ENSP00000223095SERPINE1800
ENSP00000226444SULT1E1929
ENSP00000248041CYP4F11838
ENSP00000251566UGT2A3900
ENSP00000254521HSD17B7935
ENSP00000260433CYP19A1997
ENSP00000260630CYP1B1906
ENSP00000263025MAPK3700
ENSP00000263233SYP800
ENSP00000265403UGT2B10900
ENSP00000265724ABCB1721
ENSP00000270202AKT1722
ENSP00000278353HSD17B12912
ENSP00000285979CYP2C18868
ENSP00000301141CYP2A6934
ENSP00000301146CYP2A7868
ENSP00000303174UGT1A6915
ENSP00000304811UGT2B7920
ENSP00000304845UGT1A1927
ENSP00000305221UGT2B4921
ENSP00000308032CYP2S1860
ENSP00000311032CASP3700
ENSP00000318631HSD17B6952
ENSP00000318852BPNT1900
ENSP00000320401UGT2B17900
ENSP00000321821CYP4F12838
ENSP00000332565SULT4A1781
ENSP00000332679CYP2A13868
ENSP00000333534CYP2F1868
ENSP00000334246CYP4Z1838
ENSP00000337450CYP3A7883
ENSP00000337915CYP3A4934
ENSP00000341045UGT2B15917
ENSP00000342007CYP1A2876
ENSP00000343838UGT1A10914
ENSP00000343925ESR2854
ENSP00000346768UGT1A9914
ENSP00000351035HSD17B11927
ENSP00000353820CYP2D6868
ENSP00000358327CASP7700
ENSP00000360247CYP2J2868
ENSP00000360317CYP2C8868
ENSP00000360968CYP4X1838
ENSP00000360991CYP4B1838
ENSP00000362508UGT1A4914
ENSP00000362513UGT1A5924
ENSP00000362525UGT1A7914
ENSP00000362549UGT1A8914
ENSP00000363794HSD17B8919
ENSP00000365397DHRS3700
ENSP00000369050CYP1A1949
ENSP00000369816SHBG749
ENSP00000369927AKR1C3743
ENSP00000375881ALPP765
ENSP00000387683UGT2B11900
ENSP00000387888UGT2A2900
ENSP00000391826IGF2783
ENSP00000418532UGT1A3945
ENSP00000420914HSD17B4863
ENSP00000466799HSD17B1993
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.