Phytochemical Database for Neurological Disease

Phytochemical Name : Dehydronantenine

Pubchem CID : 151328

Molecular formula: C20H19NO4

Molecular weight : 337.400

Canonical SMILES : CN1CCC2=CC(=C(C3=C4C=C5C(=CC4=CC1=C23)OCO5)OC)OC

Synonymes : Dehydronantenine|CCRIS 3822|55898-15-2|DTXSID00204485|LS-188647

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H19NO4

Molecular weight (g/mol) : 337.400

Num. heavy atoms : 25

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.820

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 85.130

Plasma TPSA : 37.300

Lipophilicity

Log P_o/w (iLOGP) : 3.900

Log P_o/w (XLOGP3) : 7.100

Log P_o/w (WLOGP) : 5.720

Log P_o/w (MLOGP) : 4.330

Log P_o/w (SILICOS-IT) : 5.510

Consensus Log P_o/w : 5.310

Water Solubility

Log S (ESOL) : -5.050

Solubility : 2.37E-03 mg/ml; 8.85E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.700

Solubility : 5.33E-06 mg/ml; 1.99E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.990

Solubility : 2.72E-03 mg/ml; 1.01E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.947

BBB permeant : -0.166

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.627

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Aporphines

Parent Level 1 : Aporphines