Phytochemical Database for Neurological Disease

Phytochemical Name : 1,7-Diphenyl-4,6-heptadien-3-one

Pubchem CID : 342344

Molecular formula: C19H18O

Molecular weight : 262.300

Canonical SMILES : C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2

Synonymes : 1,7-Diphenyl-4,6-heptadien-3-one|BCP30035|NCI60_003566|FT-0698261|Alnusone;(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H18O

Molecular weight (g/mol) : 262.300

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.110

Num. rotatable bonds : 6

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 84.780

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 3.110

Log P_o/w (XLOGP3) : 4.560

Log P_o/w (WLOGP) : 4.350

Log P_o/w (MLOGP) : 4.330

Log P_o/w (SILICOS-IT) : 5.280

Consensus Log P_o/w : 4.320

Water Solubility

Log S (ESOL) : -4.390

Solubility : 1.08E-02 mg/ml; 4.10E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.640

Solubility : 5.99E-03 mg/ml; 2.28E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.850

Solubility : 3.67E-04 mg/ml; 1.40E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.762

BBB permeant : 0.716

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.281

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Diarylheptanoids

Subclass : Linear diarylheptanoids

Parent Level 1 : Linear diarylheptanoids