Phytochemical Database for Neurological Disease

Phytochemical Name : 3-(2-Amino-4,6-dioxo-3,5-dihydropteridin-7-yl)-2-hydroxyprop-2-enoic acid

Pubchem CID : 136217907

Molecular formula: C9H7N5O5

Molecular weight : 265.180

Canonical SMILES : C(=C(C(=O)O)O)C1=NC2=C(C(=O)NC(=N2)N)NC1=O

Synonymes : Q27284287

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H7N5O5

Molecular weight (g/mol) : 265.180

Num. heavy atoms : 19

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.000

Num. rotatable bonds : 2

Num. H-bond acceptors : 7

Num. H-bond donors : 5

Molar Refractivity : 63.430

Plasma TPSA : 175.050

Lipophilicity

Log P_o/w (iLOGP) : -0.150

Log P_o/w (XLOGP3) : -2.490

Log P_o/w (WLOGP) : -1.530

Log P_o/w (MLOGP) : -1.710

Log P_o/w (SILICOS-IT) : -0.370

Consensus Log P_o/w : -1.250

Water Solubility

Log S (ESOL) : -0.170

Solubility : 1.78E+02 mg/ml; 6.72E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.640

Solubility : 6.03E+01 mg/ml; 2.27E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.930

Solubility : 3.12E+01 mg/ml; 1.17E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 18.219

BBB permeant : -1.581

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Pteridines and derivatives

Subclass : Pterins and derivatives

Parent Level 1 : Pterins and derivatives