Phytochemical Database for Neurological Disease

Phytochemical Name : (5R)-5-benzylhydantoin

Pubchem CID : 703702

Molecular formula: C10H10N2O2

Molecular weight : 190.200

Canonical SMILES : C1=CC=C(C=C1)CC2C(=O)NC(=O)N2

Synonymes : (5R)-5-benzylhydantoin|5beta-Benzylhydantoin|(5R)-5-benzyl-hydantoin|CHEMBL1958118|(5R)-5-benzyl-2,4-imidazolidinedione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H10N2O2

Molecular weight (g/mol) : 190.200

Num. heavy atoms : 14

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.200

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 57.940

Plasma TPSA : 58.200

Lipophilicity

Log P_o/w (iLOGP) : 1.310

Log P_o/w (XLOGP3) : 0.600

Log P_o/w (WLOGP) : -0.320

Log P_o/w (MLOGP) : 0.890

Log P_o/w (SILICOS-IT) : 1.240

Consensus Log P_o/w : 0.740

Water Solubility

Log S (ESOL) : -1.580

Solubility : 4.98E+00 mg/ml; 2.62E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.400

Solubility : 7.64E+00 mg/ml; 4.02E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -3.290

Solubility : 9.87E-02 mg/ml; 5.19E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.773

BBB permeant : -0.213

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) : -3.201

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Azolidines

Subclass : Imidazolidines

Parent Level 1 : Imidazolidinones