NPs Basic Information
|
Name |
cis-2-Hydroxymethyl-3-methylcyclopentanone
|
| Molecular Formula | C7H12O2 | |
| IUPAC Name* |
(2R,3S)-2-(hydroxymethyl)-3-methylcyclopentan-1-one
|
|
| SMILES |
C[C@H]1CCC(=O)[C@H]1CO
|
|
| InChI |
InChI=1S/C7H12O2/c1-5-2-3-7(9)6(5)4-8/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1
|
|
| InChIKey |
QGYTVSTZPARCLA-WDSKDSINSA-N
|
|
| Synonyms |
cis-2-hydroxymethyl-3-methylcyclopentanone
|
|
| CAS | NA | |
| PubChem CID | 129860576 | |
| 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: | 128.17 | ALogp: | 0.7 |
| 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: | 0.572 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.261 | MDCK Permeability: | 0.00003280 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.93 | Plasma Protein Binding (PPB): | 20.04% |
| Volume Distribution (VD): | 0.697 | Fu: | 78.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.546 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.562 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.473 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.564 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.27 |
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ADMET: Excretion
| Clearance (CL): | 10.138 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.208 |
| Drug-inuced Liver Injury (DILI): | 0.227 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.107 | Maximum Recommended Daily Dose: | 0.15 |
| Skin Sensitization: | 0.208 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.334 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.063 |
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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 | ||
| ENC000613 |  |
0.308 | D0Z9QR |  |
0.222 | ||
| ENC000238 |  |
0.303 | D0Z8AA |  |
0.200 | ||
| ENC006134 |  |
0.286 | D06FDR |  |
0.197 | ||
| ENC006135 |  |
0.286 | D0CL9S |  |
0.186 | ||
| ENC005598 |  |
0.283 | D01JQJ |  |
0.186 | ||
| ENC001581 |  |
0.283 | D0Z8SF |  |
0.186 | ||
| ENC004741 |  |
0.282 | D04JHN |  |
0.183 | ||
| ENC000456 |  |
0.278 | D0CZ1Q |  |
0.183 | ||
| ENC001285 |  |
0.268 | D0I5DS |  |
0.183 | ||
| ENC002343 |  |
0.263 | D07TQV |  |
0.179 | ||