Natural Product: ENC000440

NPs Basic Information

Download MOL File
Name
2-Methyl-1H-pyrrole
Molecular Formula C5H7N
IUPAC Name*
2-methyl-1H-pyrrole
SMILES
CC1=CC=CN1
InChI
InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
InChIKey
TVCXVUHHCUYLGX-UHFFFAOYSA-N
Synonyms
2-Methyl-1H-pyrrole; 636-41-9; 2-METHYLPYRROLE; 1H-Pyrrole, 2-methyl-; Pyrrole, 2-methyl-; alpha-Methylpyrrole; 2-Methylpyrolle; .alpha.-Methylpyrrole; MFCD02822910; NSC-81346; 486RY4814O; a-Methylpyrrole; UNII-486RY4814O; 2-Methyl pyrrole; 2-Methyl-Pyrrole; (2-pyrryl)methane; NSC81346; alpha -methylpyrrole; EINECS 211-255-4; NSC 81346; 2-methyl-1H-pyrazole; 2-Methyl-1H-pyrrole #; Pyrrole, 2-methyl- (8CI); DTXSID70212976; CHEBI:193616; 1H-Pyrrole, 2-methyl- (9CI); AMY18997; ZINC1574399; AKOS006221233; AB12705; CS-W011360; DA-25958; SY004787; FT-0762789; EN300-49636; 93M981; A868079; Q27259111; Z594218440
CAS 636-41-9
PubChem CID 12489
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrroles
        • Subclass: Substituted pyrroles
          • Direct Parent: Substituted pyrroles

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: 81.12 ALogp: 1.1
HBD: 1 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 15.8 Aromatic Rings: 1
Heavy Atoms: 6 QED Weighted: 0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.22 MDCK Permeability: 0.00002760
Pgp-inhibitor: 0 Pgp-substrate: 0.128
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 48.01%
Volume Distribution (VD): 2.103 Fu: 63.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.55 CYP1A2-substrate: 0.678
CYP2C19-inhibitor: 0.236 CYP2C19-substrate: 0.459
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.764
CYP2D6-inhibitor: 0.168 CYP2D6-substrate: 0.706
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.207

ADMET: Excretion

Clearance (CL): 10.247 Half-life (T1/2): 0.847

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.391
Drug-inuced Liver Injury (DILI): 0.086 AMES Toxicity: 0.056
Rat Oral Acute Toxicity: 0.949 Maximum Recommended Daily Dose: 0.07
Skin Sensitization: 0.625 Carcinogencity: 0.151
Eye Corrosion: 0.953 Eye Irritation: 0.993
Respiratory Toxicity: 0.972
*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
ENC000439 0.393 D0S4BR 0.241
ENC005078 0.279 D02NJA 0.214
ENC000178 0.278 D0U3DU 0.204
ENC000064 0.276 D0T3LF 0.184
ENC000028 0.258 D05BMG 0.184
ENC001061 0.258 D0X0RI 0.182
ENC000179 0.258 D06GIP 0.179
ENC000240 0.258 D0X7NU 0.179
ENC000239 0.258 D03GET 0.178
ENC000041 0.257 D05OIS 0.176
*Note: the compound similarity was calculated by RDKIT.