PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,3-Dimethylheptane
PCNDIDOT0504
Pubchem CID : 26375
Molecular formula: C9H20

Molecular weight : 128.250

Canonical SMILES : CCCCC(C)C(C)C

Synonymes : 2,3-Dimethylheptane|3074-71-3|Heptane, 2,3-dimethyl-|2,3-dimethyl-heptane|2,3-Dimethyl heptane|2,3-Dimethylheptane, 98%|WBRFDUJXCLCKPX-UHFFFAOYSA-|DTXSID30871008|LMFA11000611|MFCD00048819|AKOS015841812|D1203|FT-0609714|T70746|J-018096|Q2813769

Structure
3D structure 2D structure
26375
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 : 4
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 45.380
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 2.900
Log Po/w (XLOGP3) : 4.510
Log Po/w (WLOGP) : 3.470
Log Po/w (MLOGP) : 4.520
Log Po/w (SILICOS-IT) : 2.770
Consensus Log Po/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) : 94.849
BBB permeant : 0.789
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) : -0.948

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