Phytochemical Database for Neurological Disease

Phytochemical Name : 1,7-Diphenylhept-6-EN-3-OL

Pubchem CID : 57354969

Molecular formula: C19H22O

Molecular weight : 266.400

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

Synonymes : 1,7-DIPHENYLHEPT-6-EN-3-OL|87095-76-9|DTXSID40722810|1,7-diphenyl-5-hydroxy-1-heptene

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H22O

Molecular weight (g/mol) : 266.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.260

Num. rotatable bonds : 7

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 86.220

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 3.510

Log P_o/w (XLOGP3) : 4.880

Log P_o/w (WLOGP) : 4.360

Log P_o/w (MLOGP) : 4.480

Log P_o/w (SILICOS-IT) : 5.130

Consensus Log P_o/w : 4.470

Water Solubility

Log S (ESOL) : -4.550

Solubility : 7.54E-03 mg/ml; 2.83E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.040

Solubility : 2.43E-03 mg/ml; 9.12E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.100

Solubility : 2.13E-04 mg/ml; 7.98E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.243

BBB permeant : 0.786

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) : -2.543

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Diarylheptanoids

Subclass : Linear diarylheptanoids

Parent Level 1 : Linear diarylheptanoids