PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 12-Hydroxycorynoline
PCNDIDOT0393
Pubchem CID : 101806253
Molecular formula: C21H21NO6

Molecular weight : 383.400

Canonical SMILES : CC12C(C(C3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O)O

Synonymes : 12-Hydroxycorynoline

Structure
3D structure 2D structure
101806253
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H21NO6
Molecular weight (g/mol) : 383.400
Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.430
Num. rotatable bonds : 0
Num. H-bond acceptors : 7
Num. H-bond donors : 2
Molar Refractivity : 101.970
Plasma TPSA : 80.620

Lipophilicity

Log Po/w (iLOGP) : 2.910
Log Po/w (XLOGP3) : 1.590
Log Po/w (WLOGP) : 0.810
Log Po/w (MLOGP) : 1.400
Log Po/w (SILICOS-IT) : 2.060
Consensus Log Po/w : 1.760

Water Solubility

Log S (ESOL) : -3.540
Solubility : 1.12E-01 mg/ml; 2.91E-04 mol/l
Class : Soluble
Log S (Ali) : -2.890
Solubility : 4.89E-01 mg/ml; 1.28E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.000
Solubility : 3.88E-02 mg/ml; 1.01E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.816
BBB permeant : -0.627
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) : -2.743

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Benzophenanthridine alkaloids
Subclass : Hexahydrobenzophenanthridine alkaloids
Parent Level 1 : Hexahydrobenzophenanthridine alkaloids