Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Methyl-6-hepten-3-ol

Pubchem CID : 144868

Molecular formula: C8H16O

Molecular weight : 128.210

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

Synonymes : 2-Methyl-6-hepten-3-ol|78631-45-5|2-methylhept-6-en-3-ol|2-Methyl-6-heptene-3-ol|DTXSID10999931|AKOS011020281

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 : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 41.260

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.370

Log P_o/w (XLOGP3) : 2.400

Log P_o/w (WLOGP) : 1.970

Log P_o/w (MLOGP) : 2.070

Log P_o/w (SILICOS-IT) : 1.790

Consensus Log P_o/w : 2.120

Water Solubility

Log S (ESOL) : -1.880

Solubility : 1.68E+00 mg/ml; 1.31E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.470

Solubility : 4.38E-01 mg/ml; 3.42E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.390

Solubility : 5.19E+00 mg/ml; 4.05E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.352

BBB permeant : 0.500

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) : -1.699

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