Phytochemical Database for Neurological Disease

Phytochemical Name : Amurine

Pubchem CID : 5462433

Molecular formula: C19H19NO4

Molecular weight : 325.400

Canonical SMILES : CN1CCC23C=C(C(=O)C=C2C1CC4=CC5=C(C=C34)OCO5)OC

Synonymes : Amurine|C09334|4984-99-0|SureCN2032780|CHEBI:2689|SCHEMBL2032780|AKOS040763414|Q27105767|(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9,13,16-pentaen-15-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H19NO4

Molecular weight (g/mol) : 325.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.420

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 91.200

Plasma TPSA : 48.000

Lipophilicity

Log P_o/w (iLOGP) : 2.930

Log P_o/w (XLOGP3) : 2.140

Log P_o/w (WLOGP) : 1.570

Log P_o/w (MLOGP) : 1.620

Log P_o/w (SILICOS-IT) : 2.660

Consensus Log P_o/w : 2.190

Water Solubility

Log S (ESOL) : -3.320

Solubility : 1.54E-01 mg/ml; 4.74E-04 mol/l

Class : Soluble

Log S (Ali) : -2.780

Solubility : 5.40E-01 mg/ml; 1.66E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.900

Solubility : 4.13E-02 mg/ml; 1.27E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.410

BBB permeant : -0.109

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) : -3.554

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Parent Level 1 : Phenanthrenes and derivatives