Phytochemical Database for Neurological Disease

Phytochemical Name : Corydamine

Pubchem CID : 5316094

Molecular formula: C20H18N2O4

Molecular weight : 350.400

Canonical SMILES : CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2

Synonymes : Corydamine|49870-84-0|2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine|HY-N10367|AKOS040734836|CS-0434848

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H18N2O4

Molecular weight (g/mol) : 350.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.250

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 96.690

Plasma TPSA : 61.840

Lipophilicity

Log P_o/w (iLOGP) : 3.560

Log P_o/w (XLOGP3) : 3.220

Log P_o/w (WLOGP) : 3.120

Log P_o/w (MLOGP) : 1.780

Log P_o/w (SILICOS-IT) : 4.160

Consensus Log P_o/w : 3.170

Water Solubility

Log S (ESOL) : -4.230

Solubility : 2.05E-02 mg/ml; 5.86E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.190

Solubility : 2.26E-02 mg/ml; 6.44E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.930

Solubility : 4.10E-05 mg/ml; 1.17E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.685

BBB permeant : -0.020

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 : Yes

Log Kp (skin permeation) : -2.731

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isoquinolines and derivatives

Parent Level 1 : Isoquinolines and derivatives