Phytochemical Database for Neurological Disease

Phytochemical Name : 2,4-Dimethylheptane

Pubchem CID : 16656

Molecular formula: C9H20

Molecular weight : 128.250

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

Synonymes : 2,4-DIMETHYLHEPTANE|2213-23-2|Heptane, 2,4-dimethyl-|2,4-DIMETHYL HEPTANE|2,4-dimethylheptane'|AUKVIBNBLXQNIZ-UHFFFAOYSA-|AMY6077|DTXSID10862873|CHEBI:141558|CAA21323|LMFA11000612|MFCD00048738|AKOS028110008|CS-W004343|D1204|FT-0694447|F17729|Q2813779

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H20

Molecular weight (g/mol) : 128.250

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 4

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 45.380

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.910

Log P_o/w (XLOGP3) : 4.510

Log P_o/w (WLOGP) : 3.470

Log P_o/w (MLOGP) : 4.520

Log P_o/w (SILICOS-IT) : 2.770

Consensus Log P_o/w : 3.630

Water Solubility

Log S (ESOL) : -3.210

Solubility : 7.86E-02 mg/ml; 6.13E-04 mol/l

Class : Soluble

Log S (Ali) : -4.230

Solubility : 7.53E-03 mg/ml; 5.87E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.700

Solubility : 2.55E-01 mg/ml; 1.99E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.087

BBB permeant : 0.786

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) : -0.946

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Saturated hydrocarbons

Subclass : Alkanes

Parent Level 1 : Branched alkanes