Natural Product: ENC001022

NPs Basic Information

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Name
5-[(4-Hydroxyphenyl)methyl]imidazolidine-2,4-dione
Molecular Formula C10H10N2O3
IUPAC Name*
5-[(4-hydroxyphenyl)methyl]imidazolidine-2,4-dione
SMILES
C1=CC(=CC=C1CC2C(=O)NC(=O)N2)O
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)
InChIKey
GLLIXWMNULCIKR-UHFFFAOYSA-N
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
CAS 58942-04-4
PubChem CID 243294
ChEMBL ID CHEMBL1892602
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azolidines
        • Subclass: Imidazolidines
          • Direct Parent: Hydantoins

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.09 Plasma Protein Binding (PPB): 69.24%
Volume Distribution (VD): 0.465 Fu: 31.83%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 10.824 Half-life (T1/2): 0.94

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.