Phytochemical Database for Neurological Disease

Phytochemical Name : (+)-Chelamidine

Pubchem CID : 15160109

Molecular formula: C21H23NO6

Molecular weight : 385.400

Canonical SMILES : CN1CC2=C(C=CC(=C2OC)OC)C3C1C4=CC5=C(C=C4C(C3O)O)OCO5

Synonymes : (+)-Chelamidine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H23NO6

Molecular weight (g/mol) : 385.400

Num. heavy atoms : 28

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.430

Num. rotatable bonds : 2

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 104.200

Plasma TPSA : 80.620

Lipophilicity

Log P_o/w (iLOGP) : 3.120

Log P_o/w (XLOGP3) : 1.170

Log P_o/w (WLOGP) : 0.930

Log P_o/w (MLOGP) : 1.000

Log P_o/w (SILICOS-IT) : 1.810

Consensus Log P_o/w : 1.610

Water Solubility

Log S (ESOL) : -3.150

Solubility : 2.72E-01 mg/ml; 7.05E-04 mol/l

Class : Soluble

Log S (Ali) : -2.460

Solubility : 1.34E+00 mg/ml; 3.48E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.890

Solubility : 4.97E-02 mg/ml; 1.29E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.082

BBB permeant : -0.995

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.745

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Benzophenanthridine alkaloids

Subclass : Hexahydrobenzophenanthridine alkaloids

Parent Level 1 : Hexahydrobenzophenanthridine alkaloids