Natural Product: ENC002371

NPs Basic Information

Download MOL File
Name
3-((4-(Diethylamino)-o-tolyl)azo)-1,2-dimethyl-5-phenyl-1H-pyrazolium acetate
Molecular Formula C24H31N5O2
IUPAC Name*
4-[(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)diazenyl]-N,N-diethyl-3-methylaniline;acetate
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=[N+](N(C(=C2)C3=CC=CC=C3)C)C)C.CC(=O)[O-]
InChI
InChI=1S/C22H28N5.C2H4O2/c1-6-27(7-2)19-13-14-20(17(3)15-19)23-24-22-16-21(25(4)26(22)5)18-11-9-8-10-12-18;1-2(3)4/h8-16H,6-7H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKey
HPZPUJJLIZUXDX-UHFFFAOYSA-M
Synonyms
94133-88-7; 3-((4-(Diethylamino)-o-tolyl)azo)-1,2-dimethyl-5-phenyl-1H-pyrazolium acetate; DTXSID60240687; EINECS 302-752-8
CAS 94133-88-7
PubChem CID 16205993
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azoles
        • Subclass: Pyrazoles
          • Direct Parent: Phenylpyrazoles

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: 421.5 ALogp: 3.8
HBD: 0 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 76.9 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.434

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.561 MDCK Permeability: 0.00001640
Pgp-inhibitor: 0.113 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.575 20% Bioavailability (F20%): 0.98
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.274 Plasma Protein Binding (PPB): 98.66%
Volume Distribution (VD): 6.172 Fu: 1.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.811 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.574 CYP2C19-substrate: 0.922
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.421
CYP2D6-inhibitor: 0.29 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.179 CYP3A4-substrate: 0.841

ADMET: Excretion

Clearance (CL): 7.974 Half-life (T1/2): 0.446

ADMET: Toxicity

hERG Blockers: 0.536 Human Hepatotoxicity (H-HT): 0.161
Drug-inuced Liver Injury (DILI): 0.798 AMES Toxicity: 0.887
Rat Oral Acute Toxicity: 0.271 Maximum Recommended Daily Dose: 0.749
Skin Sensitization: 0.792 Carcinogencity: 0.751
Eye Corrosion: 0.004 Eye Irritation: 0.852
Respiratory Toxicity: 0.894
*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
ENC000732 0.323 D0J6WW 0.312
ENC001354 0.308 D0A0SP 0.307
ENC001393 0.297 D05UWI 0.298
ENC001388 0.297 D00PEH 0.294
ENC002453 0.289 D07JVL 0.294
ENC005036 0.286 D0A1PX 0.288
ENC005603 0.279 D04BNP 0.288
ENC005604 0.279 D0Y7EM 0.287
ENC001307 0.278 D0R2OA 0.286
ENC000672 0.277 D09VXM 0.280
*Note: the compound similarity was calculated by RDKIT.