PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : Corypalline
PCNDIDC0256
Pubchem CID : 280225
Molecular formula: C11H15NO2

Molecular weight : 193.240

Canonical SMILES : CN1CCC2=CC(=C(C=C2C1)O)OC

Synonymes : Corypalline|450-14-6|CHEMBL593001|6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol|NSC131674|6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol|SCHEMBL20683185|DTXSID60299630|BDBM50006640|NSC-131674|CS-0530330|2-methyl-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline

Structure
3D structure 2D structure
280225
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H15NO2
Molecular weight (g/mol) : 193.240
Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.450
Num. rotatable bonds : 1
Num. H-bond acceptors : 3
Num. H-bond donors : 1
Molar Refractivity : 59.200
Plasma TPSA : 32.700

Lipophilicity

Log Po/w (iLOGP) : 2.350
Log Po/w (XLOGP3) : 1.410
Log Po/w (WLOGP) : 0.860
Log Po/w (MLOGP) : 1.120
Log Po/w (SILICOS-IT) : 1.780
Consensus Log Po/w : 1.500

Water Solubility

Log S (ESOL) : -2.180
Solubility : 1.28E+00 mg/ml; 6.64E-03 mol/l
Class : Soluble
Log S (Ali) : -1.700
Solubility : 3.85E+00 mg/ml; 1.99E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.510
Solubility : 6.01E-01 mg/ml; 3.11E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.391
BBB permeant : -0.099
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.921

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Tetrahydroisoquinolines
Subclass :
Parent Level 1 : Tetrahydroisoquinolines