Phytochemical Database for Neurological Disease

Phytochemical Name : (-)-Apoglaziovine

Pubchem CID : 442167

Molecular formula: C18H19NO3

Molecular weight : 297.300

Canonical SMILES : CN1CCC2=CC(=C(C3=C2C1CC4=C3C=C(C=C4)O)O)OC

Synonymes : (-)-Apoglaziovine|2128-77-0|(6aR)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol|C09340|(?)-Apoglaziovine|CHEBI:77|DTXSID90331759|NSC785167|NSC-785167|Q27105224

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H19NO3

Molecular weight (g/mol) : 297.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.330

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 89.510

Plasma TPSA : 52.930

Lipophilicity

Log P_o/w (iLOGP) : 2.650

Log P_o/w (XLOGP3) : 2.270

Log P_o/w (WLOGP) : 2.150

Log P_o/w (MLOGP) : 2.080

Log P_o/w (SILICOS-IT) : 2.910

Consensus Log P_o/w : 2.410

Water Solubility

Log S (ESOL) : -3.450

Solubility : 1.05E-01 mg/ml; 3.54E-04 mol/l

Class : Soluble

Log S (Ali) : -3.020

Solubility : 2.85E-01 mg/ml; 9.59E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.480

Solubility : 9.89E-03 mg/ml; 3.33E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.442

BBB permeant : 0.085

P-gp substrate : Yes

Metabolism CYP2D6 substrate : Yes

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.748

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Aporphines

Parent Level 1 : Aporphines