NPs Basic Information
|
Name |
2-(Hydroxymethyl)-3-methylcyclopent-2-en-1-one
|
| Molecular Formula | C7H10O2 | |
| IUPAC Name* |
2-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
|
|
| SMILES |
CC1=C(C(=O)CC1)CO
|
|
| InChI |
InChI=1S/C7H10O2/c1-5-2-3-7(9)6(5)4-8/h8H,2-4H2,1H3
|
|
| InChIKey |
VBOYONXEJMSAAT-UHFFFAOYSA-N
|
|
| Synonyms |
148694-03-5; 2-(Hydroxymethyl)-3-methylcyclopent-2-en-1-one; 2-(hydroxymethyl)-3-methyl-2-cyclopenten-1-one; CHEMBL458459; SCHEMBL5086158; DTXSID10578144; 2-Hydroxymethyl-3-methylcyclopent-2-enon; 2-hydroxymethyl-3-methylcyclopent-2-enone; 2-Hydroxymethyl-3-methyl-2-cyclopentene-1-one; 2-(hydroxymethyl)-3-methyl-2-cyclopentene-1-one
|
|
| CAS | 148694-03-5 | |
| PubChem CID | 15768146 | |
| ChEMBL ID | CHEMBL458459 |
*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: | 126.15 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.57 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.406 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 40.53% |
| Volume Distribution (VD): | 0.554 | Fu: | 68.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.15 | CYP1A2-substrate: | 0.214 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.544 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.19 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.348 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.263 |
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ADMET: Excretion
| Clearance (CL): | 6.188 | Half-life (T1/2): | 0.863 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.166 | AMES Toxicity: | 0.534 |
| Rat Oral Acute Toxicity: | 0.319 | Maximum Recommended Daily Dose: | 0.171 |
| Skin Sensitization: | 0.778 | Carcinogencity: | 0.589 |
| Eye Corrosion: | 0.698 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.406 |
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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 | ||
| ENC001459 |  |
0.500 | D0YH0N |  |
0.212 | ||
| ENC000476 |  |
0.500 | D0Z8AA |  |
0.200 | ||
| ENC004598 |  |
0.457 | D0N0OU |  |
0.190 | ||
| ENC005910 |  |
0.341 | D00IUG |  |
0.188 | ||
| ENC001840 |  |
0.326 | D07MUN |  |
0.188 | ||
| ENC005199 |  |
0.306 | D0CL9S |  |
0.186 | ||
| ENC001746 |  |
0.273 | D0Z8SF |  |
0.186 | ||
| ENC002848 |  |
0.268 | D0P4MT |  |
0.179 | ||
| ENC004509 |  |
0.265 | D07GRH |  |
0.179 | ||
| ENC005292 |  |
0.264 | D00EEL |  |
0.178 | ||