Phytochemical Database for Neurological Disease

Phytochemical Name : 2,2,3,3-Tetramethylhexane

Pubchem CID : 26057

Molecular formula: C10H22

Molecular weight : 142.280

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

Synonymes : 2,2,3,3-TETRAMETHYLHEXANE|13475-81-5|Hexane, 2,2,3,3-tetramethyl-|EINECS 236-756-5|J2LG2E3N3V|UNII-J2LG2E3N3V|DTXSID00158934|AKOS006317425|Q5651138

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H22

Molecular weight (g/mol) : 142.280

Num. heavy atoms : 10

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 : 49.660

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.910

Log P_o/w (XLOGP3) : 4.760

Log P_o/w (WLOGP) : 3.860

Log P_o/w (MLOGP) : 4.820

Log P_o/w (SILICOS-IT) : 2.900

Consensus Log P_o/w : 3.850

Water Solubility

Log S (ESOL) : -3.520

Solubility : 4.27E-02 mg/ml; 3.00E-04 mol/l

Class : Soluble

Log S (Ali) : -4.490

Solubility : 4.60E-03 mg/ml; 3.23E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.080

Solubility : 1.17E-01 mg/ml; 8.22E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.998

BBB permeant : 0.740

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) : -0.996

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Hydrocarbons

Class : Saturated hydrocarbons

Subclass : Alkanes

Parent Level 1 : Branched alkanes