Phytochemical Database for Neurological Disease

Phytochemical Name : 11,13-Dimethyl-12-tetradecen-1-ol acetate

Pubchem CID : 549821

Molecular formula: C18H34O2

Molecular weight : 282.500

Canonical SMILES : CC(CCCCCCCCCCOC(=O)C)C=C(C)C

Synonymes : 11,13-Dimethyl-12-tetradecen-1-ol acetate|DTXSID50873261|11,13-Dimethyl-12-tetradecenyl acetate #|11,13-Dimethyl-12-tetradecen-1-yl acetate|400037-00-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H34O2

Molecular weight (g/mol) : 282.500

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.830

Num. rotatable bonds : 13

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 89.450

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.340

Log P_o/w (XLOGP3) : 6.910

Log P_o/w (WLOGP) : 5.660

Log P_o/w (MLOGP) : 4.570

Log P_o/w (SILICOS-IT) : 5.770

Consensus Log P_o/w : 5.450

Water Solubility

Log S (ESOL) : -5.090

Solubility : 2.31E-03 mg/ml; 8.19E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.270

Solubility : 1.50E-05 mg/ml; 5.32E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.300

Solubility : 1.41E-03 mg/ml; 5.00E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.439

BBB permeant : 0.699

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.340

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty alcohol esters

Parent Level 1 : Fatty alcohol esters