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Name |
5-[(4-Hydroxyphenyl)methyl]imidazolidine-2,4-dione
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Molecular Formula | C10H10N2O3 | |
IUPAC Name* |
5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
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SMILES |
C1=CC(=CC=C1CC2C(=O)NC(=O)N2)O
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InChI |
InChI=1S/C10H10N2O3/c13-7-3-1-6(2-4-7)5-8-9(14)12-10(15)11-8/h1-4,8,13H,5H2,(H2,11,12,14,15)
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InChIKey |
GLLIXWMNULCIKR-UHFFFAOYSA-N
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Synonyms |
58942-04-4; 5-(4-hydroxybenzyl)imidazolidine-2,4-dione; 5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione; 2,4-Imidazolidinedione, 5-[(4-hydroxyphenyl)methyl]-; MLS002639395; 67337-72-8; 5-(4-Hydroxybenzyl)-2,4-imidazolidinedione; 5-(4-hydroxybenzyl)hydantoin; 5-p-hydroxyl-benzyl-hydantoin; SCHEMBL1012031; CHEMBL1892602; HMS3439M20; ALBB-026119; NSC52761; NSC56834; MFCD00022400; NSC-52761; NSC-56834; AKOS003317909; AKOS017259392; CCG-130343; LS-08851; SMR001548840; CS-0257868; EN300-68338; Z381433542
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CAS | 58942-04-4 | |
PubChem CID | 243294 | |
ChEMBL ID | CHEMBL1892602 |
Chemical Classification: |
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Molecular Weight: | 206.2 | ALogp: | 0.2 |
HBD: | 3 | HBA: | 3 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 78.4 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.618 |
Caco-2 Permeability: | -5.541 | MDCK Permeability: | 0.00000845 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.95 |
30% Bioavailability (F30%): | 0.032 |
Blood-Brain-Barrier Penetration (BBB): | 0.09 | Plasma Protein Binding (PPB): | 69.24% |
Volume Distribution (VD): | 0.465 | Fu: | 31.83% |
CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.687 |
CYP2C19-inhibitor: | 0.227 | CYP2C19-substrate: | 0.051 |
CYP2C9-inhibitor: | 0.292 | CYP2C9-substrate: | 0.178 |
CYP2D6-inhibitor: | 0.099 | CYP2D6-substrate: | 0.05 |
CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.461 |
Clearance (CL): | 10.824 | Half-life (T1/2): | 0.94 |
hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.223 |
Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.039 |
Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.006 |
Skin Sensitization: | 0.155 | Carcinogencity: | 0.344 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.079 |
Respiratory Toxicity: | 0.068 |