Phytochemical Database for Neurological Disease

Phytochemical Name : (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol

Pubchem CID : 100927112

Molecular formula: C21H25NO5

Molecular weight : 371.400

Canonical SMILES : CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC

Synonymes : Thalbaicalidine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H25NO5

Molecular weight (g/mol) : 371.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.430

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 106.960

Plasma TPSA : 60.390

Lipophilicity

Log P_o/w (iLOGP) : 3.390

Log P_o/w (XLOGP3) : 3.020

Log P_o/w (WLOGP) : 2.470

Log P_o/w (MLOGP) : 1.660

Log P_o/w (SILICOS-IT) : 3.550

Consensus Log P_o/w : 2.820

Water Solubility

Log S (ESOL) : -4.110

Solubility : 2.88E-02 mg/ml; 7.76E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -3.950

Solubility : 4.14E-02 mg/ml; 1.11E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.390

Solubility : 1.51E-03 mg/ml; 4.06E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.960

BBB permeant : -0.174

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.832

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Aporphines

Parent Level 1 : Aporphines