Natural Product: ENC003516

NPs Basic Information

Download MOL File
Name
2-(4-hydroxybenzyl)quinazolin-4(3H)-one
Molecular Formula C15H12N2O2
IUPAC Name*
2-[(4-hydroxyphenyl)methyl]-3H-quinazolin-4-one
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CC3=CC=C(C=C3)O
InChI
InChI=1S/C15H12N2O2/c18-11-7-5-10(6-8-11)9-14-16-13-4-2-1-3-12(13)15(19)17-14/h1-8,18H,9H2,(H,16,17,19)
InChIKey
MVWHKEGFSBSUSY-UHFFFAOYSA-N
Synonyms
2-(4-hydroxybenzyl)quinazolin-4(3H)-one; CHEBI:68112; CHEMBL1669195; DTXSID201242051; ZINC48603432; AKOS034523849; CCG-331030; 2-(4-Hydroxybenzyl)quinazoline-4(3H)-one; 2-[(4-Hydroxyphenyl)methyl]-4(3H)-quinazolinone; Q27136604; Z666586720; 1260613-04-4
CAS 1260613-04-4
PubChem CID 136026468
ChEMBL ID CHEMBL1669195
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazanaphthalenes
        • Subclass: Benzodiazines
          • Direct Parent: Quinazolines

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: 252.27 ALogp: 1.9
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 61.7 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.737

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.81 MDCK Permeability: 0.00002240
Pgp-inhibitor: 0.021 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.817
30% Bioavailability (F30%): 0.031

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.064 Plasma Protein Binding (PPB): 96.04%
Volume Distribution (VD): 0.423 Fu: 3.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.875 CYP1A2-substrate: 0.256
CYP2C19-inhibitor: 0.881 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.752 CYP2C9-substrate: 0.144
CYP2D6-inhibitor: 0.624 CYP2D6-substrate: 0.164
CYP3A4-inhibitor: 0.355 CYP3A4-substrate: 0.466

ADMET: Excretion

Clearance (CL): 6.211 Half-life (T1/2): 0.865

ADMET: Toxicity

hERG Blockers: 0.129 Human Hepatotoxicity (H-HT): 0.29
Drug-inuced Liver Injury (DILI): 0.956 AMES Toxicity: 0.441
Rat Oral Acute Toxicity: 0.686 Maximum Recommended Daily Dose: 0.08
Skin Sensitization: 0.117 Carcinogencity: 0.29
Eye Corrosion: 0.003 Eye Irritation: 0.122
Respiratory Toxicity: 0.582
*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
ENC004931 0.537 D0H6TP 0.414
ENC001911 0.429 D0Y7EM 0.365
ENC002149 0.424 D00JVR 0.357
ENC000858 0.416 D0E3SH 0.354
ENC003593 0.414 D04VKS 0.353
ENC001400 0.410 D06ZPS 0.352
ENC003571 0.410 D0S2BV 0.347
ENC002970 0.405 D0QV5T 0.337
ENC005446 0.400 D0YB1G 0.326
ENC005445 0.400 D00LFB 0.326
*Note: the compound similarity was calculated by RDKIT.