Phytochemical Database for Neurological Disease

Phytochemical Name : Picralinal

Pubchem CID : 46229103

Molecular formula: C21H22N2O4

Molecular weight : 366.400

Canonical SMILES : CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC

Synonymes : Picralinal|20045-06-1|methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate|CHEMBL590273

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22N2O4

Molecular weight (g/mol) : 366.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.520

Num. rotatable bonds : 3

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 104.140

Plasma TPSA : 67.870

Lipophilicity

Log P_o/w (iLOGP) : 2.620

Log P_o/w (XLOGP3) : 1.580

Log P_o/w (WLOGP) : 0.860

Log P_o/w (MLOGP) : 2.210

Log P_o/w (SILICOS-IT) : 2.190

Consensus Log P_o/w : 1.890

Water Solubility

Log S (ESOL) : -3.070

Solubility : 3.09E-01 mg/ml; 8.44E-04 mol/l

Class : Soluble

Log S (Ali) : -2.620

Solubility : 8.87E-01 mg/ml; 2.42E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.950

Solubility : 4.15E-02 mg/ml; 1.13E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.884

BBB permeant : 0.008

P-gp substrate : No

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) : -3.062

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Corynanthean-type alkaloids

Parent Level 1 : Corynanthean-type alkaloids