Phytochemical Database for Neurological Disease

Phytochemical Name : 9-Ethoxyaristololactam

Pubchem CID : 195368

Molecular formula: C19H15NO5

Molecular weight : 337.300

Canonical SMILES : CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5

Synonymes : 9-Ethoxyaristololactam|122739-09-7|Aristololactam, 9-ethoxy|DTXSID20153688|12-ethoxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H15NO5

Molecular weight (g/mol) : 337.300

Num. heavy atoms : 25

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.210

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 94.620

Plasma TPSA : 69.780

Lipophilicity

Log P_o/w (iLOGP) : 2.970

Log P_o/w (XLOGP3) : 3.460

Log P_o/w (WLOGP) : 3.410

Log P_o/w (MLOGP) : 2.080

Log P_o/w (SILICOS-IT) : 4.600

Consensus Log P_o/w : 3.300

Water Solubility

Log S (ESOL) : -4.390

Solubility : 1.38E-02 mg/ml; 4.10E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.610

Solubility : 8.34E-03 mg/ml; 2.47E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.500

Solubility : 1.07E-04 mg/ml; 3.16E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.304

BBB permeant : -0.954

P-gp substrate : Yes

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) : -2.741

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Aristolactams

Parent Level 1 : Aristolactams