Phytochemical Database for Neurological Disease

Phytochemical Name : 2,3-Dimethyl-3-pentanol

Pubchem CID : 11685

Molecular formula: C7H16O

Molecular weight : 116.200

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

Synonymes : 2,3-DIMETHYL-3-PENTANOL|595-41-5|2,3-Dimethylpentan-3-ol|3-Pentanol, 2,3-dimethyl-|EINECS 209-866-6|2,3-dimethyl-pentan-3-ol|SCHEMBL22300|(S)-2,3-dimethylpentan-3-ol|DTXSID70870656|2,3-Dimethyl-3-pentanol, 99%|AKOS009158516|FT-0609696

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H16O

Molecular weight (g/mol) : 116.200

Num. heavy atoms : 8

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 36.960

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.190

Log P_o/w (XLOGP3) : 2.020

Log P_o/w (WLOGP) : 1.800

Log P_o/w (MLOGP) : 1.890

Log P_o/w (SILICOS-IT) : 1.210

Consensus Log P_o/w : 1.820

Water Solubility

Log S (ESOL) : -1.700

Solubility : 2.31E+00 mg/ml; 1.99E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.070

Solubility : 9.84E-01 mg/ml; 8.47E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.300

Solubility : 5.81E+00 mg/ml; 5.00E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.641

BBB permeant : 0.440

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) : -2.150

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Tertiary alcohols