NPs Basic Information

Name
Vinyl carbazole
Molecular Formula C14H11N
IUPAC Name*
1-ethenyl-9H-carbazole
SMILES
C=CC1=C2C(=CC=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C14H11N/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12/h2-9,15H,1H2
InChIKey
APQXWKHOGQFGTB-UHFFFAOYSA-N
Synonyms
vinyl carbazole; SCHEMBL36138; CHEMBL451160
CAS NA
PubChem CID 15114296
ChEMBL ID CHEMBL451160
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Carbazoles
          • Direct Parent: Carbazoles

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: 193.24 ALogp: 4.2
HBD: 1 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 15.8 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.581

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.862 MDCK Permeability: 0.00001260
Pgp-inhibitor: 0.064 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.951
30% Bioavailability (F30%): 0.467

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.77 Plasma Protein Binding (PPB): 95.49%
Volume Distribution (VD): 0.851 Fu: 1.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.993 CYP1A2-substrate: 0.76
CYP2C19-inhibitor: 0.716 CYP2C19-substrate: 0.382
CYP2C9-inhibitor: 0.632 CYP2C9-substrate: 0.916
CYP2D6-inhibitor: 0.843 CYP2D6-substrate: 0.91
CYP3A4-inhibitor: 0.512 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 5.034 Half-life (T1/2): 0.225

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.315
Drug-inuced Liver Injury (DILI): 0.862 AMES Toxicity: 0.753
Rat Oral Acute Toxicity: 0.115 Maximum Recommended Daily Dose: 0.729
Skin Sensitization: 0.932 Carcinogencity: 0.832
Eye Corrosion: 0.527 Eye Irritation: 0.994
Respiratory Toxicity: 0.975
*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
ENC005053 0.500 D0O6IZ 0.353
ENC000663 0.482 D0B1FE 0.319
ENC002926 0.422 D0E3SH 0.308
ENC000858 0.420 D05FTJ 0.306
ENC003571 0.414 D08QCJ 0.303
ENC000167 0.407 D0H5MB 0.295
ENC000036 0.407 D0TG1H 0.293
ENC005446 0.403 D0IT2X 0.293
ENC001109 0.394 D02WCI 0.292
ENC002154 0.391 D08FTG 0.292
*Note: the compound similarity was calculated by RDKIT.