PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 3,3-Dimethyl-1-pentene
PCNDIDOT0695
Pubchem CID : 18852
Molecular formula: C7H14

Molecular weight : 98.190

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

Synonymes : 3,3-DIMETHYL-1-PENTENE|3404-73-7|3,3-Dimethylpent-1-ene|1-Pentene, 3,3-dimethyl-|UNII-SC216MQI07|SC216MQI07|EINECS 222-286-8|NSC-74136|NSC74136|DTXSID9075450|NSC 74136|AKOS024420961|FT-0634838|EN300-1855229|Q27289133|2H-1-Benzopyran-2-one, 4-hydroxy-6-methoxy-3-methyl-

Structure
3D structure 2D structure
18852
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 : 35.030
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 2.350
Log Po/w (XLOGP3) : 3.280
Log Po/w (WLOGP) : 2.610
Log Po/w (MLOGP) : 3.720
Log Po/w (SILICOS-IT) : 1.890
Consensus Log Po/w : 2.770

Water Solubility

Log S (ESOL) : -2.380
Solubility : 4.06E-01 mg/ml; 4.14E-03 mol/l
Class : Soluble
Log S (Ali) : -2.950
Solubility : 1.09E-01 mg/ml; 1.11E-03 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 : Unsaturated aliphatic hydrocarbons
Parent Level 1 : Unsaturated aliphatic hydrocarbons