IMPPAT Phytochemical information: 
2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol
2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol
Summary

SMILES: CC1CCC23C1C2C(CC[C@H]3C)C(O)(C)C
InChI: InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3/t9?,10-,11?,12?,13?,15?/m1/s1
InChIKey: UDKJLEWHLZPFOR-TZHGLVCPSA-N
DeepSMILES: CCCCCC5C3CCC[C@H]7C))))CO)C)C
Scaffold Graph/Node/Bond level: C1CCC23CCCC2C3C1
Scaffold Graph/Node level: C1CCC23CCCC2C3C1
Scaffold Graph level: C1CCC23CCCC2C3C1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cubebane sesquiterpenoids
Synonymous chemical names:
cubeban-11-ol
External chemical identifiers:
CID:CID_91747362
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 222.37
Log P RDKit 3.47
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 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
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 3
2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol
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 0.72
2-[(7R,10R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]decanyl]propan-2-ol
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 -4.86
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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