Natural Product: ENC002323

NPs Basic Information

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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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.