Phytochemical Database for Neurological Disease

Phytochemical Name : Z-8-Hexadecen-1-ol acetate

Pubchem CID : 5363535

Molecular formula: C18H34O2

Molecular weight : 282.500

Canonical SMILES : CCCCCCCC=CCCCCCCCOC(=O)C

Synonymes : Z-8-Hexadecen-1-ol acetate|(8Z)-8-Hexadecenyl acetate|(8Z)-8-Hexadecenyl acetate #

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 : 15

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 89.450

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.560

Log P_o/w (XLOGP3) : 6.810

Log P_o/w (WLOGP) : 5.810

Log P_o/w (MLOGP) : 4.570

Log P_o/w (SILICOS-IT) : 6.100

Consensus Log P_o/w : 5.570

Water Solubility

Log S (ESOL) : -4.890

Solubility : 3.63E-03 mg/ml; 1.28E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -7.170

Solubility : 1.91E-05 mg/ml; 6.76E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.690

Solubility : 5.74E-04 mg/ml; 2.03E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.422

BBB permeant : 0.749

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) : -2.624

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