IMPPAT Phytochemical information: 
Occidentalol acetate
Occidentalol acetate
Summary

SMILES: C#COC([C@@H]1CC[C@H]2[C@@H](C1)C(=CC=C2)C)(C)C
InChI: InChI=1S/C16H22O/c1-5-17-16(3,4)14-10-9-13-8-6-7-12(2)15(13)11-14/h1,6-8,13-15H,9-11H2,2-4H3/t13-,14+,15-/m0/s1
InChIKey: RDKJKQONFAQCNP-ZNMIVQPWSA-N
DeepSMILES: C#COC[C@@H]CC[C@H][C@@H]C6)C=CC=C6)))C)))))))C)C
Scaffold Graph/Node/Bond level: C1=CC2CCCCC2C=C1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: C#COC; CC1=CC=CCC1
Chemical classification
Synonymous chemical names:
Occidentalol acetate
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Occidentalol acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 230.35
Log P RDKit 3.92
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.19
Number of sp hybridized carbon atoms RDKit 2
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Occidentalol acetate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.65
Occidentalol acetate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.82
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No