NPs Basic Information

Name
4-Amino-7-diethylamino-chromen-2-one
Molecular Formula C13H16N2O2
IUPAC Name*
4-amino-7-(diethylamino)chromen-2-one
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)N
InChI
InChI=1S/C13H16N2O2/c1-3-15(4-2)9-5-6-10-11(14)8-13(16)17-12(10)7-9/h5-8H,3-4,14H2,1-2H3
InChIKey
ZWMJHQPSELHDQT-UHFFFAOYSA-N
Synonyms
4-Amino-7-diethylamino-chromen-2-one; Oprea1_812990; STK331473; 4-Amino-7-(diethylamino)-2H-chromen-2-one; 4-Amino-7-(diethylamino)-2H-chromen-2-one #
CAS NA
PubChem CID 612530
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Coumarins and derivatives
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Coumarins and derivatives

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: 232.28 ALogp: 1.8
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 55.6 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.826

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.789 MDCK Permeability: 0.00003310
Pgp-inhibitor: 0.003 Pgp-substrate: 0.998
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.105
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.17 Plasma Protein Binding (PPB): 72.40%
Volume Distribution (VD): 1.349 Fu: 39.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.969 CYP1A2-substrate: 0.947
CYP2C19-inhibitor: 0.403 CYP2C19-substrate: 0.17
CYP2C9-inhibitor: 0.198 CYP2C9-substrate: 0.233
CYP2D6-inhibitor: 0.64 CYP2D6-substrate: 0.644
CYP3A4-inhibitor: 0.128 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 10.769 Half-life (T1/2): 0.386

ADMET: Toxicity

hERG Blockers: 0.076 Human Hepatotoxicity (H-HT): 0.536
Drug-inuced Liver Injury (DILI): 0.916 AMES Toxicity: 0.719
Rat Oral Acute Toxicity: 0.705 Maximum Recommended Daily Dose: 0.8
Skin Sensitization: 0.909 Carcinogencity: 0.891
Eye Corrosion: 0.118 Eye Irritation: 0.98
Respiratory Toxicity: 0.909
*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
ENC000798 0.482 D07NAJ 0.280
ENC001539 0.431 D0G5UB 0.274
ENC000672 0.407 D0U5SI 0.270
ENC000078 0.329 D0TZ1G 0.270
ENC002806 0.328 D0Q7ZG 0.265
ENC001537 0.323 D08VYV 0.263
ENC002793 0.318 D0H2SY 0.256
ENC001561 0.317 D04NQI 0.255
ENC002371 0.297 D0U2CV 0.254
ENC004983 0.288 D0FA2O 0.253
*Note: the compound similarity was calculated by RDKIT.