PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,3-Dimethyl-1-pentene
PCNDIDOT0500
Pubchem CID : 18851
Molecular formula: C7H14

Molecular weight : 98.190

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

Synonymes : 2,3-DIMETHYL-1-PENTENE|3404-72-6|2,3-Dimethylpent-1-ene|1-Pentene, 2,3-dimethyl-|EINECS 222-285-2|NSC74134|2,3-dimethyl-pent-1-ene|DTXSID10863168|MFCD00027075|NSC 74134|NSC-74134|AKOS009157235|D1248|2,3-Dimethyl-1-pentene, >=97.0% (GC)|T70795|J-019437

Structure
3D structure 2D structure
18851
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H14
Molecular weight (g/mol) : 98.190
Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.710
Num. rotatable bonds : 2
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 35.290
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 2.390
Log Po/w (XLOGP3) : 3.360
Log Po/w (WLOGP) : 2.610
Log Po/w (MLOGP) : 3.720
Log Po/w (SILICOS-IT) : 1.890
Consensus Log Po/w : 2.790

Water Solubility

Log S (ESOL) : -2.430
Solubility : 3.62E-01 mg/ml; 3.69E-03 mol/l
Class : Soluble
Log S (Ali) : -3.040
Solubility : 9.00E-02 mg/ml; 9.16E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.860
Solubility : 1.36E+00 mg/ml; 1.38E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.589
BBB permeant : 0.733
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) : -1.662

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Hydrocarbons
Class : Unsaturated hydrocarbons
Subclass : Branched unsaturated hydrocarbons
Parent Level 1 : Branched unsaturated hydrocarbons