NPs Basic Information
|
Name |
2-Isopropyl-6-methylpyrazine
|
| Molecular Formula | C8H12N2 | |
| IUPAC Name* |
2-methyl-6-propan-2-ylpyrazine
|
|
| SMILES |
CC1=CN=CC(=N1)C(C)C
|
|
| InChI |
InChI=1S/C8H12N2/c1-6(2)8-5-9-4-7(3)10-8/h4-6H,1-3H3
|
|
| InChIKey |
QSLRSJBWLFFNIS-UHFFFAOYSA-N
|
|
| Synonyms |
2-Isopropyl-6-methylpyrazine; 24541-74-0; Pyrazine, 2-methyl-6-(1-methylethyl)-; 2-methyl-6-propan-2-ylpyrazine; 2-Methyl-6-(propan-2-yl)pyrazine; 2-METHYL-6-ISOPROPYLPYRAZINE; SCHEMBL1162069; DTXSID60566970; AKOS006370976; FT-0711704
|
|
| CAS | 24541-74-0 | |
| PubChem CID | 15014537 | |
| 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: | 136.19 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 25.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.433 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.896 | Plasma Protein Binding (PPB): | 53.42% |
| Volume Distribution (VD): | 1.466 | Fu: | 39.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.909 | CYP1A2-substrate: | 0.852 |
| CYP2C19-inhibitor: | 0.153 | CYP2C19-substrate: | 0.847 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.217 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.503 |
| CYP3A4-inhibitor: | 0.285 | CYP3A4-substrate: | 0.451 |
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ADMET: Excretion
| Clearance (CL): | 7.424 | Half-life (T1/2): | 0.699 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.801 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.84 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.777 | Carcinogencity: | 0.394 |
| Eye Corrosion: | 0.081 | Eye Irritation: | 0.867 |
| Respiratory Toxicity: | 0.947 |
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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 | ||
| ENC000599 |  |
0.324 | D06GIP |  |
0.273 | ||
| ENC005109 |  |
0.298 | D0U3DU |  |
0.232 | ||
| ENC000198 |  |
0.286 | D0A3HB |  |
0.220 | ||
| ENC000365 |  |
0.286 | D0U2CV |  |
0.211 | ||
| ENC000197 |  |
0.286 | D06IXT |  |
0.197 | ||
| ENC000368 |  |
0.286 | D03QJL |  |
0.197 | ||
| ENC000199 |  |
0.286 | D0V5IW |  |
0.196 | ||
| ENC000347 |  |
0.273 | D0X0RI |  |
0.192 | ||
| ENC000240 |  |
0.256 | D02NJA |  |
0.189 | ||
| ENC000471 |  |
0.255 | D01PJR |  |
0.185 | ||