Phytochemical Database for Neurological Disease

Phytochemical Name : Izmirine

Pubchem CID : 6442966

Molecular formula: C20H21NO5

Molecular weight : 355.400

Canonical SMILES : CC1OC2=C(O1)C3=C(C=CC4CC(=O)C=C(C4C(=CNC3)O)OC)C=C2

Synonymes : Izmirine|89117-94-2|Benzo(e)-1,3-dioxolo(4,5-l)(2)benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9-hydroxy-10-methoxy-5-methyl-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H21NO5

Molecular weight (g/mol) : 355.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.350

Num. rotatable bonds : 1

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 100.030

Plasma TPSA : 77.020

Lipophilicity

Log P_o/w (iLOGP) : 2.900

Log P_o/w (XLOGP3) : 2.260

Log P_o/w (WLOGP) : 2.410

Log P_o/w (MLOGP) : 0.960

Log P_o/w (SILICOS-IT) : 1.760

Consensus Log P_o/w : 2.060

Water Solubility

Log S (ESOL) : -3.570

Solubility : 9.52E-02 mg/ml; 2.68E-04 mol/l

Class : Soluble

Log S (Ali) : -3.510

Solubility : 1.09E-01 mg/ml; 3.06E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.380

Solubility : 1.46E-01 mg/ml; 4.12E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.680

BBB permeant : -0.311

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.480

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzodioxoles

Parent Level 1 : Benzodioxoles