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Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene
PCNDIDOT0356
Pubchem CID : 576719
Molecular formula: C12H18

Molecular weight : 162.270

Canonical SMILES : CC1(C2CCC1(C(=C2)C=C)C)C

Synonymes : 1,7,7-Trimethyl-2-vinylbicyclo[2.2.1]hept-2-ene|vinylbornene|DTXSID801016436|130930-56-2

Structure
3D structure 2D structure
576719
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18
Molecular weight (g/mol) : 162.270
Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.670
Num. rotatable bonds : 1
Num. H-bond acceptors : 0
Num. H-bond donors : 0
Molar Refractivity : 54.100
Plasma TPSA : 0.000

Lipophilicity

Log Po/w (iLOGP) : 2.800
Log Po/w (XLOGP3) : 3.880
Log Po/w (WLOGP) : 3.550
Log Po/w (MLOGP) : 3.840
Log Po/w (SILICOS-IT) : 3.580
Consensus Log Po/w : 3.530

Water Solubility

Log S (ESOL) : -3.220
Solubility : 9.68E-02 mg/ml; 5.96E-04 mol/l
Class : Soluble
Log S (Ali) : -3.580
Solubility : 4.29E-02 mg/ml; 2.65E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.910
Solubility : 1.98E-01 mg/ml; 1.22E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.357
BBB permeant : 0.799
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) : -1.373

Druglikeness

Lipinski : 0
Ghose : 0
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