Phytochemical Database for Neurological Disease

Phytochemical Name : Z,Z-10,12-Hexadecadien-1-ol acetate

Pubchem CID : 5363372

Molecular formula: C18H32O2

Molecular weight : 280.400

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

Synonymes : Z,Z-10,12-Hexadecadien-1-ol acetate|DTXSID201016040|(10Z,12Z)-10,12-Hexadecadienyl acetate #|73829-33-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H32O2

Molecular weight (g/mol) : 280.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.720

Num. rotatable bonds : 14

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 88.980

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.390

Log P_o/w (XLOGP3) : 6.490

Log P_o/w (WLOGP) : 5.580

Log P_o/w (MLOGP) : 4.470

Log P_o/w (SILICOS-IT) : 5.920

Consensus Log P_o/w : 5.370

Water Solubility

Log S (ESOL) : -4.740

Solubility : 5.06E-03 mg/ml; 1.81E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.840

Solubility : 4.07E-05 mg/ml; 1.45E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.970

Solubility : 2.98E-03 mg/ml; 1.06E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.928

BBB permeant : 0.739

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) : -2.560

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