Phytochemical Database for Neurological Disease

Phytochemical Name : (Z)-5-[(1R,3S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol

Pubchem CID : 20055018

Molecular formula: C15H24O

Molecular weight : 220.350

Canonical SMILES : CC(=CCCC1(C2CC3C1(C3C2)C)C)CO

Synonymes : ALPHA-SANTALOL|SCHEMBL632584

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O

Molecular weight (g/mol) : 220.350

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.870

Num. rotatable bonds : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 68.040

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 3.150

Log P_o/w (XLOGP3) : 3.960

Log P_o/w (WLOGP) : 3.390

Log P_o/w (MLOGP) : 3.670

Log P_o/w (SILICOS-IT) : 3.660

Consensus Log P_o/w : 3.570

Water Solubility

Log S (ESOL) : -3.440

Solubility : 8.06E-02 mg/ml; 3.66E-04 mol/l

Class : Soluble

Log S (Ali) : -4.090

Solubility : 1.81E-02 mg/ml; 8.22E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.000

Solubility : 2.22E-01 mg/ml; 1.01E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.422

BBB permeant : 0.760

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.457

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids