Phytochemical Database for Neurological Disease

Phytochemical Name : Lopac-D-7814

Pubchem CID : 673467

Molecular formula: C15H17NO4

Molecular weight : 275.300

Canonical SMILES : CC(CO)(C1CC2=C(C3=CC=CC=C3N=C2O1)OC)O

Synonymes : Lopac-D-7814|CHEMBL1552847|NCGC00015366-01

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H17NO4

Molecular weight (g/mol) : 275.300

Num. heavy atoms : 20

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.400

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 74.360

Plasma TPSA : 71.810

Lipophilicity

Log P_o/w (iLOGP) : 2.320

Log P_o/w (XLOGP3) : 1.450

Log P_o/w (WLOGP) : 1.290

Log P_o/w (MLOGP) : 0.970

Log P_o/w (SILICOS-IT) : 2.190

Consensus Log P_o/w : 1.640

Water Solubility

Log S (ESOL) : -2.630

Solubility : 6.42E-01 mg/ml; 2.33E-03 mol/l

Class : Soluble

Log S (Ali) : -2.560

Solubility : 7.52E-01 mg/ml; 2.73E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.580

Solubility : 7.26E-02 mg/ml; 2.64E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 75.821

BBB permeant : -0.289

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.097

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Quinolines and derivatives

Subclass : Dihydrofuranoquinolines

Parent Level 1 : Dihydrofuranoquinolines