Phytochemical Database for Neurological Disease

Phytochemical Name : 7-Octen-4-OL

Pubchem CID : 40923

Molecular formula: C8H16O

Molecular weight : 128.210

Canonical SMILES : CCCC(CCC=C)O

Synonymes : 7-OCTEN-4-OL|oct-7-en-4-ol|53907-72-5|SCHEMBL2474318|DTXSID40968695|AKOS011019332|AS-56355|D93149

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H16O

Molecular weight (g/mol) : 128.210

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 5

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 41.260

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.380

Log P_o/w (XLOGP3) : 2.320

Log P_o/w (WLOGP) : 2.110

Log P_o/w (MLOGP) : 2.070

Log P_o/w (SILICOS-IT) : 1.960

Consensus Log P_o/w : 2.170

Water Solubility

Log S (ESOL) : -1.770

Solubility : 2.19E+00 mg/ml; 1.71E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.380

Solubility : 5.30E-01 mg/ml; 4.14E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.770

Solubility : 2.20E+00 mg/ml; 1.71E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.673

BBB permeant : 0.510

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) : -1.790

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols