NPs Basic Information
|
Name |
3-Ethyl-4,5-dihydroxycyclopent-2-enone
|
| Molecular Formula | C7H10O3 | |
| IUPAC Name* |
3-ethyl-4,5-dihydroxycyclopent-2-en-1-one
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|
| SMILES |
CCC1=CC(=O)C(C1O)O
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|
| InChI |
InChI=1S/C7H10O3/c1-2-4-3-5(8)7(10)6(4)9/h3,6-7,9-10H,2H2,1H3
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|
| InChIKey |
XROXABYYTCTJTE-UHFFFAOYSA-N
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|
| Synonyms |
3-ethyl-4,5-dihydroxycyclopent-2-enone
|
|
| CAS | NA | |
| PubChem CID | 75077361 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 142.15 | ALogp: | -0.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.454 | MDCK Permeability: | 0.00004500 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.066 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 26.71% |
| Volume Distribution (VD): | 0.284 | Fu: | 58.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.249 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.647 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.284 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 7.272 | Half-life (T1/2): | 0.704 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.315 | AMES Toxicity: | 0.216 |
| Rat Oral Acute Toxicity: | 0.404 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.181 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.213 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.469 |
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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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