Phytochemical Database for Neurological Disease

Phytochemical Name : Thalmine

Pubchem CID : 442366

Molecular formula: C37H40N2O6

Molecular weight : 608.700

Canonical SMILES : CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC

Synonymes : Thalmine|7682-65-7|C09659|CHEBI:9514|DTXSID10331812|Q27108421

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C37H40N2O6

Molecular weight (g/mol) : 608.700

Num. heavy atoms : 45

Num. arom. heavy atoms : 24

Fraction Csp3 : 0.350

Num. rotatable bonds : 3

Num. H-bond acceptors : 8

Num. H-bond donors : 1

Molar Refractivity : 181.600

Plasma TPSA : 72.860

Lipophilicity

Log P_o/w (iLOGP) : 5.010

Log P_o/w (XLOGP3) : 6.340

Log P_o/w (WLOGP) : 5.450

Log P_o/w (MLOGP) : 3.550

Log P_o/w (SILICOS-IT) : 5.500

Consensus Log P_o/w : 5.170

Water Solubility

Log S (ESOL) : -7.800

Solubility : 9.54E-06 mg/ml; 1.57E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -7.660

Solubility : 1.33E-05 mg/ml; 2.19E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -10.120

Solubility : 4.61E-08 mg/ml; 7.57E-11 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.659

BBB permeant : -1.001

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