Phytochemical Database for Neurological Disease

Phytochemical Name : Orixine

Pubchem CID : 101289701

Molecular formula: C17H21NO6

Molecular weight : 335.400

Canonical SMILES : CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O

Synonymes : Orixine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H21NO6

Molecular weight (g/mol) : 335.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.470

Num. rotatable bonds : 5

Num. H-bond acceptors : 7

Num. H-bond donors : 2

Molar Refractivity : 87.350

Plasma TPSA : 90.270

Lipophilicity

Log P_o/w (iLOGP) : 3.170

Log P_o/w (XLOGP3) : 1.860

Log P_o/w (WLOGP) : 1.660

Log P_o/w (MLOGP) : 0.790

Log P_o/w (SILICOS-IT) : 2.640

Consensus Log P_o/w : 2.020

Water Solubility

Log S (ESOL) : -3.070

Solubility : 2.86E-01 mg/ml; 8.52E-04 mol/l

Class : Soluble

Log S (Ali) : -3.380

Solubility : 1.41E-01 mg/ml; 4.20E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.810

Solubility : 5.24E-02 mg/ml; 1.56E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.920

BBB permeant : -0.793

P-gp substrate : Yes

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) : -2.786

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Quinolines and derivatives

Subclass : Quinolones and derivatives

Parent Level 1 : Quinolones and derivatives