NPs Basic Information
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Name |
3-Ethyl-2,6-dimethyl-4(3H)-pyrimidinone
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| Molecular Formula | C8H12N2O | |
| IUPAC Name* |
3-ethyl-2,6-dimethylpyrimidin-4-one
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|
| SMILES |
CCN1C(=NC(=CC1=O)C)C
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|
| 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 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:
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