PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Propanedinitrile, (1-methylethenyl)(phenylmethyl)-
PCNDIDP0169
Pubchem CID : 561221
Molecular formula: C13H12N2

Molecular weight : 196.250

Canonical SMILES : CC(=C)C(CC1=CC=CC=C1)(C#N)C#N

Synonymes : Propanedinitrile, (1-methylethenyl)(phenylmethyl)-|Isopropenylbenzylmalononitrile|DTXSID50880657|2-Benzyl-2-isopropenylmalononitrile #|69564-95-0

Structure
3D structure 2D structure
561221
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H12N2
Molecular weight (g/mol) : 196.250
Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.230
Num. rotatable bonds : 3
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 59.010
Plasma TPSA : 47.580

Lipophilicity

Log Po/w (iLOGP) : 2.020
Log Po/w (XLOGP3) : 3.120
Log Po/w (WLOGP) : 2.840
Log Po/w (MLOGP) : 2.150
Log Po/w (SILICOS-IT) : 2.970
Consensus Log Po/w : 2.620

Water Solubility

Log S (ESOL) : -3.120
Solubility : 1.49E-01 mg/ml; 7.58E-04 mol/l
Class : Soluble
Log S (Ali) : -3.790
Solubility : 3.20E-02 mg/ml; 1.63E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.860
Solubility : 2.71E-02 mg/ml; 1.38E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.302
BBB permeant : 0.098
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.574

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Benzene and substituted derivatives
Subclass :
Parent Level 1 : Benzene and substituted derivatives