Phytochemical Database for Neurological Disease

Phytochemical Name : Thalfoetidine

Pubchem CID : 101624073

Molecular formula: C38H42N2O7

Molecular weight : 638.700

Canonical SMILES : CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC

Synonymes : Thalfoetidine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C38H42N2O7

Molecular weight (g/mol) : 638.700

Num. heavy atoms : 47

Num. arom. heavy atoms : 24

Fraction Csp3 : 0.370

Num. rotatable bonds : 4

Num. H-bond acceptors : 9

Num. H-bond donors : 1

Molar Refractivity : 188.100

Plasma TPSA : 82.090

Lipophilicity

Log P_o/w (iLOGP) : 4.950

Log P_o/w (XLOGP3) : 6.310

Log P_o/w (WLOGP) : 5.460

Log P_o/w (MLOGP) : 3.220

Log P_o/w (SILICOS-IT) : 5.590

Consensus Log P_o/w : 5.100

Water Solubility

Log S (ESOL) : -7.890

Solubility : 8.24E-06 mg/ml; 1.29E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -7.820

Solubility : 9.60E-06 mg/ml; 1.50E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -10.210

Solubility : 3.97E-08 mg/ml; 6.21E-11 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.905

BBB permeant : -1.202

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lignans, neolignans and related compounds

Parent Level 1 : Lignans, neolignans and related compounds