Phytochemical Database for Neurological Disease

Phytochemical Name : 2-(2,3,4-Trihydroxyphenyl)acetonitrile

Pubchem CID : 19107661

Molecular formula: C8H7NO3

Molecular weight : 165.150

Canonical SMILES : C1=CC(=C(C(=C1CC#N)O)O)O

Synonymes : SCHEMBL9301126|2-(2,3,4-trihydroxyphenyl)acetonitrile|EN300-1854254|1538423-89-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H7NO3

Molecular weight (g/mol) : 165.150

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.120

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 3

Molar Refractivity : 42.030

Plasma TPSA : 84.480

Lipophilicity

Log P_o/w (iLOGP) : 0.990

Log P_o/w (XLOGP3) : 0.510

Log P_o/w (WLOGP) : 0.870

Log P_o/w (MLOGP) : -0.070

Log P_o/w (SILICOS-IT) : 0.690

Consensus Log P_o/w : 0.600

Water Solubility

Log S (ESOL) : -1.490

Solubility : 5.35E+00 mg/ml; 3.24E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.850

Solubility : 2.31E+00 mg/ml; 1.40E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.160

Solubility : 1.16E+01 mg/ml; 7.00E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 67.914

BBB permeant : -0.659

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) : -2.871

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzyl cyanides

Parent Level 1 : Benzyl cyanides