NPs Basic Information
|
Name |
3-Ethyl-2,6-dimethyl-4(3H)-pyrimidinone
|
| Molecular Formula | C8H12N2O | |
| IUPAC Name* |
3-ethyl-2,6-dimethylpyrimidin-4-one
|
|
| SMILES |
CCN1C(=NC(=CC1=O)C)C
|
|
| InChI |
InChI=1S/C8H12N2O/c1-4-10-7(3)9-6(2)5-8(10)11/h5H,4H2,1-3H3
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|
| InChIKey |
IYVQYIYLQWXOMB-UHFFFAOYSA-N
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|
| Synonyms |
3-Ethyl-2,6-dimethyl-4(3H)-pyrimidinone; 4(3H)-Pyrimidinone, 3-ethyl-2,6-dimethyl-; 32363-52-3; 3-Ethyl-2,6-dimethyl-4(3H)-pyrimidinone #
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|
| CAS | NA | |
| PubChem CID | 592279 | |
| 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: | 152.19 | ALogp: | 0.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 32.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.608 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.739 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 34.36% |
| Volume Distribution (VD): | 1.112 | Fu: | 66.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.234 | CYP1A2-substrate: | 0.556 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.303 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.546 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.439 |
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ADMET: Excretion
| Clearance (CL): | 6.906 | Half-life (T1/2): | 0.372 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.334 |
| Drug-inuced Liver Injury (DILI): | 0.154 | AMES Toxicity: | 0.833 |
| Rat Oral Acute Toxicity: | 0.727 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.669 | Carcinogencity: | 0.98 |
| Eye Corrosion: | 0.345 | Eye Irritation: | 0.882 |
| Respiratory Toxicity: | 0.798 |
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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 | ||
| ENC000498 |  |
0.273 | D0U2CV |  |
0.291 | ||
| ENC001026 |  |
0.261 | D07JGT |  |
0.271 | ||
| ENC006097 |  |
0.260 | D0V5IW |  |
0.235 | ||
| ENC005109 |  |
0.260 | D0O4SE |  |
0.224 | ||
| ENC004877 |  |
0.255 | D0N0OU |  |
0.222 | ||
| ENC005125 |  |
0.250 | D0A2ZX |  |
0.220 | ||
| ENC000646 |  |
0.250 | D09AMZ |  |
0.214 | ||
| ENC001413 |  |
0.245 | D09JBP |  |
0.213 | ||
| ENC000240 |  |
0.244 | D0V9YR |  |
0.209 | ||
| ENC003262 |  |
0.241 | D0F4ZY |  |
0.205 | ||