Phytochemical Database for Neurological Disease

Phytochemical Name : (5s)-5-(4-Hydroxybenzyl)imidazolidine-2,4-dione

Pubchem CID : 233111

Molecular formula: C10H10N2O3

Molecular weight : 206.200

Canonical SMILES : C1=CC(=CC=C1CC2C(=O)NC(=O)N2)O

Synonymes : (5s)-5-(4-hydroxybenzyl)imidazolidine-2,4-dione|40856-79-9|MLS002639395|NSC31204|DTXSID60283397|NSC-31204

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H10N2O3

Molecular weight (g/mol) : 206.200

Num. heavy atoms : 15

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.200

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 59.960

Plasma TPSA : 78.430

Lipophilicity

Log P_o/w (iLOGP) : 0.930

Log P_o/w (XLOGP3) : 0.240

Log P_o/w (WLOGP) : -0.620

Log P_o/w (MLOGP) : 0.330

Log P_o/w (SILICOS-IT) : 0.750

Consensus Log P_o/w : 0.320

Water Solubility

Log S (ESOL) : -1.430

Solubility : 7.60E+00 mg/ml; 3.68E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.450

Solubility : 7.36E+00 mg/ml; 3.57E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -2.710

Solubility : 3.98E-01 mg/ml; 1.93E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 75.790

BBB permeant : -0.511

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) : -3.047

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Azolidines

Subclass : Imidazolidines

Parent Level 1 : Imidazolidinones