Phytochemical Database for Neurological Disease

Phytochemical Name : 9-Oxofarnesol

Pubchem CID : 78385385

Molecular formula: C15H24O2

Molecular weight : 236.350

Canonical SMILES : CC(=CC(=O)CC(=CCCC(=CCO)C)C)C

Synonymes : 9-Oxofarnesol|DTXSID701171019|2,6,10-Dodecatrien-4-one, 12-hydroxy-2,6,10-trimethyl-, (E,E,E)-|79421-76-4

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O2

Molecular weight (g/mol) : 236.350

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.530

Num. rotatable bonds : 7

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 74.160

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.170

Log P_o/w (XLOGP3) : 3.600

Log P_o/w (WLOGP) : 3.580

Log P_o/w (MLOGP) : 2.840

Log P_o/w (SILICOS-IT) : 3.810

Consensus Log P_o/w : 3.400

Water Solubility

Log S (ESOL) : -3.110

Solubility : 1.83E-01 mg/ml; 7.74E-04 mol/l

Class : Soluble

Log S (Ali) : -4.070

Solubility : 2.01E-02 mg/ml; 8.51E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.700

Solubility : 4.73E-01 mg/ml; 2.00E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.064

BBB permeant : 0.004

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.041

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