Natural Product: ENC003358

NPs Basic Information

Download MOL File
Name
7-Isoprenylindole-3-carboxylic acid
Molecular Formula C14H13NO2
IUPAC Name*
7-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid
SMILES
CC(=C)C=CC1=C2C(=CC=C1)C(=CN2)C(=O)O
InChI
InChI=1S/C14H13NO2/c1-9(2)6-7-10-4-3-5-11-12(14(16)17)8-15-13(10)11/h3-8,15H,1H2,2H3,(H,16,17)
InChIKey
BSWNMFJNJWKJJF-UHFFFAOYSA-N
Synonyms
7-isoprenylindole-3-carboxylic acid
CAS NA
PubChem CID 129830957
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indolecarboxylic acids an
          • Direct Parent: Indolecarboxylic acids an

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: 227.26 ALogp: 3.6
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 53.1 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.772

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.928 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.467 Plasma Protein Binding (PPB): 92.15%
Volume Distribution (VD): 0.696 Fu: 3.58%

ADMET: Metabolism

CYP1A2-inhibitor: 0.408 CYP1A2-substrate: 0.547
CYP2C19-inhibitor: 0.144 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.572 CYP2C9-substrate: 0.486
CYP2D6-inhibitor: 0.266 CYP2D6-substrate: 0.278
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.136

ADMET: Excretion

Clearance (CL): 2.167 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.104 Human Hepatotoxicity (H-HT): 0.882
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.975 Maximum Recommended Daily Dose: 0.718
Skin Sensitization: 0.925 Carcinogencity: 0.215
Eye Corrosion: 0.004 Eye Irritation: 0.849
Respiratory Toxicity: 0.965
*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.