PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : 2,3,4-Trimethylhexane
PCNDIDOT0487
Pubchem CID : 13533
Molecular formula: C9H20

Molecular weight : 128.250

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

Synonymes : 2,3,4-TRIMETHYLHEXANE|921-47-1|Hexane, 2,3,4-trimethyl-|2,3,4-trimethyl-hexane|EINECS 213-066-2|DTXSID50870795|AKOS006242755|FT-0763841|Q5651190

Structure
3D structure 2D structure
13533
SDF ↓   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 : 3
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 45.380
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 2.800
Log Po/w (XLOGP3) : 4.220
Log Po/w (WLOGP) : 3.320
Log Po/w (MLOGP) : 4.520
Log Po/w (SILICOS-IT) : 2.600
Consensus Log Po/w : 3.490

Water Solubility

Log S (ESOL) : -3.100
Solubility : 1.03E-01 mg/ml; 8.02E-04 mol/l
Class : Soluble
Log S (Ali) : -3.930
Solubility : 1.51E-02 mg/ml; 1.17E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.330
Solubility : 6.04E-01 mg/ml; 4.71E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.748
BBB permeant : 0.770
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) : -1.158

Druglikeness

Lipinski : 1
Ghose : 1
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Hydrocarbons
Class : Saturated hydrocarbons
Subclass : Alkanes
Parent Level 1 : Branched alkanes