PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
PCNDIDOT0975
Pubchem CID : 9543048
Molecular formula: C10H13O2-

Molecular weight : 165.210

Canonical SMILES : CC1(C2CC=C(C1C2)C(=O)[O-])C

Synonymes : Myrtenate|6,6-Dimethyl-2-norpinene-2-carboxylate|6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate

Structure
3D structure 2D structure
9543048
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H13O2-
Molecular weight (g/mol) : 165.210
Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.700
Num. rotatable bonds : 0
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 45.050
Plasma TPSA : 40.130

Lipophilicity

Log Po/w (iLOGP) : 1.870
Log Po/w (XLOGP3) : 3.040
Log Po/w (WLOGP) : 0.730
Log Po/w (MLOGP) : 2.080
Log Po/w (SILICOS-IT) : 1.670
Consensus Log Po/w : 1.880

Water Solubility

Log S (ESOL) : -2.710
Solubility : 3.20E-01 mg/ml; 1.93E-03 mol/l
Class : Soluble
Log S (Ali) : -3.550
Solubility : 4.67E-02 mg/ml; 2.83E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.240
Solubility : 9.55E+00 mg/ml; 5.78E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.504
BBB permeant : -0.134
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) : -2.723

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Monoterpenoids
Parent Level 1 : Bicyclic monoterpenoids