IMPPAT Phytochemical information: 
Abricin
Abricin
Summary

SMILES: OCC(CCCC(C1CCC2C1(C)CCC1C2C(=O)C=C2C1(C)CCCC2)C)C
InChI: InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3
InChIKey: INGQVDPVKKTMHJ-UHFFFAOYSA-N
DeepSMILES: OCCCCCCCCCCC5C)CCCC6C=O)C=CC6C)CCCC6)))))))))))))))))C)))))C
Scaffold Graph/Node/Bond level: O=C1C=C2CCCCC2C2CCC3CCCC3C12
Scaffold Graph/Node level: OC1CC2CCCCC2C2CCC3CCCC3C12
Scaffold Graph level: CC1CC2CCCCC2C2CCC3CCCC3C12
Functional groups: CO; CC(=O)C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Bile acids, alcohols and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cholestane steroids
Synonymous chemical names:
abricin
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Abricin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 400.65
Log P RDKit 6.57
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 27
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.89
Number of rotatable bonds RDKit 6
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Abricin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.547298
Abricin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.35
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No