Phytochemical Database for Neurological Disease

Phytochemical Name : 2,3-Dimethylhexane

Pubchem CID : 11447

Molecular formula: C8H18

Molecular weight : 114.230

Canonical SMILES : CCCC(C)C(C)C

Synonymes : 2,3-DIMETHYLHEXANE|584-94-1|xi-2,3-Dimethylhexane|Hexane, 2,3-dimethyl-|EINECS 209-547-1|NSC 74170|2,3-DIMETHYL HEXANE|NSC74170|2,3-dimethyl-hexane|DTXSID40862240|CHEBI:173398|MFCD00039951|NSC-74170|AKOS024420965|D1225|FT-0632442|T71099|Q2813777

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H18

Molecular weight (g/mol) : 114.230

Num. heavy atoms : 8

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 3

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 40.570

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.710

Log P_o/w (XLOGP3) : 3.970

Log P_o/w (WLOGP) : 3.080

Log P_o/w (MLOGP) : 4.200

Log P_o/w (SILICOS-IT) : 2.320

Consensus Log P_o/w : 3.260

Water Solubility

Log S (ESOL) : -2.850

Solubility : 1.61E-01 mg/ml; 1.41E-03 mol/l

Class : Soluble

Log S (Ali) : -3.670

Solubility : 2.44E-02 mg/ml; 2.13E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.280

Solubility : 6.02E-01 mg/ml; 5.27E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.431

BBB permeant : 0.771

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) : -1.101

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Saturated hydrocarbons

Subclass : Alkanes

Parent Level 1 : Branched alkanes