Natural Product: ENC000178

NPs Basic Information

Download MOL File
Name
2-Methylindole
Molecular Formula C9H9N
IUPAC Name*
2-methyl-1H-indole
SMILES
CC1=CC2=CC=CC=C2N1
InChI
InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
InChIKey
BHNHHSOHWZKFOX-UHFFFAOYSA-N
Synonyms
2-METHYLINDOLE; 2-Methyl-1H-indole; 95-20-5; 1H-Indole, 2-methyl-; Indole, 2-methyl-; 2-METHYL INDOLE; CHEBI:49402; I7CN58827I; NSC-7514; 2-methylindol; NSC 7514; EINECS 202-398-3; MFCD00005616; Methylketole; methyl indole; UNII-I7CN58827I; AI3-03945; 2-methyl-indole; 2-methyl-1h-indol; 2-methyl-1-H-indole; 2-Methylindole, 98%; SCHEMBL12420; SCHEMBL377807; CHEMBL259419; F0290-0682; DTXSID5059117; NSC7514; KUC106612N; 2-Methylindole, analytical standard; ACT07545; AMY23231; KSC-09-215A; STR01200; ZINC1088076; AC-611; STK044221; AKOS000119568; CG-0500; CS-W007556; SB14955; NCGC00342152-01; DB-031753; 2-Methylindole, purum, >=97.5% (HPLC); FT-0612877; FT-0613057; M0346; EN300-18136; M-3895; AB00375786-04; Q4596907; 2MI
CAS 95-20-5
PubChem CID 7224
ChEMBL ID CHEMBL259419
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: Indoles

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: 131.17 ALogp: 2.5
HBD: 1 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 15.8 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.494 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0.002 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.298
30% Bioavailability (F30%): 0.074

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.846 Plasma Protein Binding (PPB): 87.40%
Volume Distribution (VD): 1.469 Fu: 10.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.973 CYP1A2-substrate: 0.943
CYP2C19-inhibitor: 0.668 CYP2C19-substrate: 0.183
CYP2C9-inhibitor: 0.106 CYP2C9-substrate: 0.653
CYP2D6-inhibitor: 0.768 CYP2D6-substrate: 0.897
CYP3A4-inhibitor: 0.126 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 8.237 Half-life (T1/2): 0.704

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.325
Drug-inuced Liver Injury (DILI): 0.274 AMES Toxicity: 0.801
Rat Oral Acute Toxicity: 0.675 Maximum Recommended Daily Dose: 0.785
Skin Sensitization: 0.71 Carcinogencity: 0.661
Eye Corrosion: 0.669 Eye Irritation: 0.991
Respiratory Toxicity: 0.979
*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
ENC000041 0.474 D01PZD 0.356
ENC001388 0.462 D08QCJ 0.340
ENC000169 0.452 D0K1XK 0.333
ENC000167 0.419 D09JUG 0.327
ENC000064 0.400 D03GET 0.327
ENC000341 0.386 D06DLI 0.320
ENC000179 0.378 D05EJG 0.315
ENC000028 0.378 D02WCI 0.302
ENC001345 0.375 D05OIS 0.300
ENC001367 0.375 D0T3LF 0.295
*Note: the compound similarity was calculated by RDKIT.