Phytochemical Database for Neurological Disease

Phytochemical Name : Piperitylhonokiol

Pubchem CID : 13337242

Molecular formula: C28H34O2

Molecular weight : 402.600

Canonical SMILES : CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=C

Synonymes : Piperitylhonokiol|CHEMBL4176161

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C28H34O2

Molecular weight (g/mol) : 402.600

Num. heavy atoms : 30

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.360

Num. rotatable bonds : 7

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 129.780

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 4.640

Log P_o/w (XLOGP3) : 7.940

Log P_o/w (WLOGP) : 7.320

Log P_o/w (MLOGP) : 5.450

Log P_o/w (SILICOS-IT) : 7.610

Consensus Log P_o/w : 6.590

Water Solubility

Log S (ESOL) : -7.170

Solubility : 2.71E-05 mg/ml; 6.73E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -8.640

Solubility : 9.22E-07 mg/ml; 2.29E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.550

Solubility : 1.13E-05 mg/ml; 2.80E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.934

BBB permeant : -0.125

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Biphenyls and derivatives

Parent Level 1 : Biphenyls and derivatives