IMPPAT Phytochemical information: 
Sterol
Sterol
Summary

SMILES: OC1CCC2C(C1)CCC1C2CCC2C1CCC2
InChI: InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2
InChIKey: FPXSXMFOYWRHDX-UHFFFAOYSA-N
DeepSMILES: OCCCCCC6)CCCC6CCCC6CCC5
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C3CCCC3CCC21
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Hydroxysteroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Estrane steroids
Synonymous chemical names:
sterol
External chemical identifiers:
CID:1107; SureChEMBL:SCHEMBL4544647
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sterol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 248.41
Log P RDKit 4
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.41
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Sterol
Drug-likeness properties
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 0.6868
Sterol
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.19
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Sterol
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000003100CYP51A1759
ENSP00000216180PNPLA3828
ENSP00000220584FDFT1919
ENSP00000244289LIPE920
ENSP00000260645ABCG5754
ENSP00000264005LCAT967
ENSP00000265565SCAP948
ENSP00000268053CYP11A1711
ENSP00000269228NPC1710
ENSP00000272163LBR793
ENSP00000272286ABCG8809
ENSP00000279263TM7SF2700
ENSP00000287936HMGCR973
ENSP00000301645CYP7A1978
ENSP00000304592FASN859
ENSP00000304736ELOVL6830
ENSP00000337354LIPA938
ENSP00000344741INSIG1931
ENSP00000347717DHCR7766
ENSP00000348069SREBF1981
ENSP00000353720CES1900
ENSP00000354476SREBF2892
ENSP00000361151CEL942
ENSP00000363868ABCA1953
ENSP00000387946NR1H3708
ENSP00000454071LDLR902
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.