Phytochemical Database for Neurological Disease

Phytochemical Name : 6-Methylheptan-3-ol

Pubchem CID : 86783

Molecular formula: C8H18O

Molecular weight : 130.229

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

Synonymes : 6-Methylheptan-3-ol|6-Methyl-3-heptanol|18720-66-6|3-Heptanol, 6-methyl-|EINECS 242-532-8|2-Methyl-5-heptanol|3-Heptanol,6-methyl-|SCHEMBL108677|MNBIBGDICHMQFN-UHFFFAOYSA-|DTXSID50864851|CHEBI:186745|6-Methyl-3-heptanol, AldrichCPR|LMFA05000482|MFCD00046682|AKOS009157808|SB85086|CS-0215618|FT-0637742|EN300-267007|A880597|Z838962512

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H18O

Molecular weight (g/mol) : 130.229

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 41.730

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.480

Log P_o/w (XLOGP3) : 2.440

Log P_o/w (WLOGP) : 2.190

Log P_o/w (MLOGP) : 2.220

Log P_o/w (SILICOS-IT) : 1.800

Consensus Log P_o/w : 2.230

Water Solubility

Log S (ESOL) : -1.920

Solubility : 1.56E+00 mg/ml; 1.20E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.510

Solubility : 4.04E-01 mg/ml; 3.10E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.740

Solubility : 2.36E+00 mg/ml; 1.82E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.166

BBB permeant : 0.505

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) : -1.587

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