Phytochemical Database for Neurological Disease

Phytochemical Name : Atropaldehyde

Pubchem CID : 10312

Molecular formula: C9H8O

Molecular weight : 132.160

Canonical SMILES : C=C(C=O)C1=CC=CC=C1

Synonymes : Atropaldehyde|2-Phenylpropenal|2-phenylprop-2-enal|4432-63-7|2-PHENYLACROLEIN|Benzeneacetaldehyde, .alpha.-methylene-|2-phenyl-acrylaldehyde|.alpha.-Phenylacrolein|SCHEMBL58595|CHEBI:80590|DTXSID40964238|AKOS006324983|Q27149632

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H8O

Molecular weight (g/mol) : 132.160

Num. heavy atoms : 10

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.000

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 41.540

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 1.730

Log P_o/w (XLOGP3) : 1.950

Log P_o/w (WLOGP) : 1.900

Log P_o/w (MLOGP) : 2.010

Log P_o/w (SILICOS-IT) : 2.500

Consensus Log P_o/w : 2.020

Water Solubility

Log S (ESOL) : -2.200

Solubility : 8.34E-01 mg/ml; 6.31E-03 mol/l

Class : Soluble

Log S (Ali) : -1.930

Solubility : 1.54E+00 mg/ml; 1.17E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -2.760

Solubility : 2.32E-01 mg/ml; 1.75E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.802

BBB permeant : 0.439

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) : -2.498

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Phenylacetaldehydes

Parent Level 1 : Phenylacetaldehydes