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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005246 0.621 D0S2BV 0.615
ENC002604 0.621 D0W1RY 0.377
ENC005408 0.548 D01CRB 0.375
ENC005092 0.548 D0B3QM 0.362
ENC005206 0.548 D03UOT 0.333
ENC000867 0.548 D0U5QK 0.309
ENC002149 0.500 D03OFF 0.295
ENC004816 0.475 D0H6TP 0.284
ENC003593 0.447 D06XZW 0.280
ENC001911 0.444 D06ZPS 0.279
*Note: the compound similarity was calculated by RDKIT.