Phytochemical Database for Neurological Disease

Phytochemical Name : Litcubine

Pubchem CID : 85243417

Molecular formula: C19H22NO4+

Molecular weight : 328.400

Canonical SMILES : C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)OC)O)OC

Synonymes : Litcubine|(-)-Litcubine|CHEBI:169824|DTXSID201317638|172924-22-0|3,10-dimethoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9-diol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H22NO4+

Molecular weight (g/mol) : 328.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.370

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 96.670

Plasma TPSA : 58.920

Lipophilicity

Log P_o/w (iLOGP) : -0.180

Log P_o/w (XLOGP3) : 2.670

Log P_o/w (WLOGP) : 2.200

Log P_o/w (MLOGP) : -1.660

Log P_o/w (SILICOS-IT) : 0.070

Consensus Log P_o/w : 0.620

Water Solubility

Log S (ESOL) : -3.800

Solubility : 5.25E-02 mg/ml; 1.60E-04 mol/l

Class : Soluble

Log S (Ali) : -3.560

Solubility : 9.06E-02 mg/ml; 2.76E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.310

Solubility : 1.62E-03 mg/ml; 4.92E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.976

BBB permeant : -0.166

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) : -2.754

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Tetrahydroisoquinolines

Parent Level 1 : Tetrahydroisoquinolines