NPs Basic Information
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Name |
2-Acetyl-1-methylpyrrole
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| Molecular Formula | C7H9NO | |
| IUPAC Name* |
1-(1-methylpyrrol-2-yl)ethanone
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|
| SMILES |
CC(=O)C1=CC=CN1C
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|
| InChI |
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
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|
| InChIKey |
NZFLWVDXYUGFAV-UHFFFAOYSA-N
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|
| Synonyms |
2-Acetyl-1-methylpyrrole; 932-16-1; 1-(1-Methyl-1H-pyrrol-2-yl)ethanone; N-Methyl-2-acetylpyrrole; 1-(1-Methylpyrrol-2-yl)ethanone; 1-Methyl-2-acetylpyrrole; 2-Acetyl-N-methylpyrrole; Methyl 1-methylpyrrol-2-yl ketone; ETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-; 2-acetyl-1-methyl pyrrole; FEMA No. 3184; 1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one; N-Methyl-2-Acetyl Pyrrole; Ketone, methyl 1-methylpyrrol-2-yl; 1-(1-methyl-1H-pyrrol-2-yl)-ethanone; CHEBI:59982; 1H-Pyrrole, 1-methyl-2-acetyl; MFCD00003089; NSC-87239; 6712EFN084; 1-(1-methyl-2-pyrrolyl)ethanone; fema 3184; EINECS 213-247-6; NSC 87239; UNII-6712EFN084; NSC87239; Epitope ID:136038; SCHEMBL80996; 1-Methyl-2-acetyl-1H-pyrrole; 2-Acetyl-1-methyl-1H-pyrrole; DTXSID6022139; 2-Acetyl-1-methylpyrrole, 98%; AMY23202; ZINC1561741; 1-(1-methyl-pyrrol-2-yl)-ethanone; AC1193; CCG-40531; 1-(1-methylpyrrol-2-yl)-1-ethanone; AKOS005207227; AC-7331; DS-8907; 1-METHYL-2-ACETYLPYRROLE [FHFI]; 2-Acetyl-1-methylpyrrole, >=98%, FG; SY005755; 1-(1-Methyl-1H-pyrrol-2-yl)ethanone #; DB-020322; A1014; CS-0128922; FT-0610946; EN300-156890; A808563; A844478; Q-100892; Q27127006; Z1255461119
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|
| CAS | 932-16-1 | |
| PubChem CID | 61240 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 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: | 123.15 | ALogp: | 0.7 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 22.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.522 | MDCK Permeability: | 0.00003510 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 20.46% |
| Volume Distribution (VD): | 1.633 | Fu: | 75.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.535 | CYP2C19-substrate: | 0.727 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.348 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.55 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.266 |
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ADMET: Excretion
| Clearance (CL): | 9.17 | Half-life (T1/2): | 0.773 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.424 |
| Drug-inuced Liver Injury (DILI): | 0.652 | AMES Toxicity: | 0.079 |
| Rat Oral Acute Toxicity: | 0.708 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.116 | Carcinogencity: | 0.673 |
| Eye Corrosion: | 0.159 | Eye Irritation: | 0.845 |
| Respiratory Toxicity: | 0.217 |
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*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 | ||
| ENC000479 |  |
0.438 | D0N0OU |  |
0.282 | ||
| ENC000480 |  |
0.353 | D02CKX |  |
0.273 | ||
| ENC000163 |  |
0.353 | D0GY5Z |  |
0.229 | ||
| ENC000192 |  |
0.324 | D0O2WB |  |
0.229 | ||
| ENC000612 |  |
0.317 | D0S4BR |  |
0.229 | ||
| ENC000690 |  |
0.293 | D03QJL |  |
0.228 | ||
| ENC000370 |  |
0.286 | D0U5QK |  |
0.227 | ||
| ENC000201 |  |
0.286 | D06NVJ |  |
0.225 | ||
| ENC000200 |  |
0.275 | D0X9RY |  |
0.225 | ||
| ENC000468 |  |
0.273 | D01PJR |  |
0.220 | ||