Phytochemical Database for Neurological Disease

Phytochemical Name : Euchrestine B

Pubchem CID : 15060943

Molecular formula: C24H29NO2

Molecular weight : 363.500

Canonical SMILES : CC1=CC2=C(C=C1O)NC3=C2C=CC(=C3CC=C(C)CCC=C(C)C)OC

Synonymes : Euchrestine B|CHEMBL2323766|SCHEMBL13142237

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H29NO2

Molecular weight (g/mol) : 363.500

Num. heavy atoms : 27

Num. arom. heavy atoms : 13

Fraction Csp3 : 0.330

Num. rotatable bonds : 6

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 116.570

Plasma TPSA : 45.250

Lipophilicity

Log P_o/w (iLOGP) : 3.890

Log P_o/w (XLOGP3) : 7.150

Log P_o/w (WLOGP) : 6.580

Log P_o/w (MLOGP) : 4.260

Log P_o/w (SILICOS-IT) : 6.900

Consensus Log P_o/w : 5.750

Water Solubility

Log S (ESOL) : -6.560

Solubility : 1.00E-04 mg/ml; 2.76E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.920

Solubility : 4.36E-06 mg/ml; 1.20E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.410

Solubility : 1.43E-05 mg/ml; 3.93E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.365

BBB permeant : -0.139

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 : Yes

Log Kp (skin permeation) : -2.736

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Carbazoles

Parent Level 1 : Carbazoles