NPs Basic Information
|
Name |
2-Hydroxy-5,5-dimethyl-hex-2-en-4-one
|
| Molecular Formula | C8H14O2 | |
| IUPAC Name* |
(Z)-4-hydroxy-5,5-dimethylhex-3-en-2-one
|
|
| SMILES |
CC(=O)/C=C(/C(C)(C)C)\O
|
|
| InChI |
InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5,10H,1-4H3/b7-5-
|
|
| InChIKey |
ADKXSDNPFKCVRC-ALCCZGGFSA-N
|
|
| Synonyms |
Pivaloylacetone, enol form; SCHEMBL12168640; SCHEMBL12431439; 4-Hydroxy-5,5-dimethyl-3-hexen-2-one; 2-Hydroxy-5,5-dimethyl-hex-2-en-4-one; (3Z)-4-Hydroxy-5,5-dimethyl-3-hexen-2-one #; (4Z)-5-Hydroxy-2,2-dimethyl-4-hexen-3-one #
|
|
| CAS | NA | |
| PubChem CID | 5367916 | |
| 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: | 142.2 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.451 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.731 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.64 | Pgp-substrate: | 0.396 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.084 |
| 30% Bioavailability (F30%): | 0.063 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 52.65% |
| Volume Distribution (VD): | 0.499 | Fu: | 69.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.61 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.82 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.62 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.457 |
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ADMET: Excretion
| Clearance (CL): | 7.225 | Half-life (T1/2): | 0.919 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.487 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.701 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.858 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.982 |
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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 | ||
| ENC000313 |  |
0.414 | D08HZC |  |
0.286 | ||
| ENC000879 |  |
0.323 | D04CRL |  |
0.280 | ||
| ENC000719 |  |
0.303 | D0FM2P |  |
0.278 | ||
| ENC000009 |  |
0.280 | D0G4JI |  |
0.276 | ||
| ENC001702 |  |
0.277 | D06YPU |  |
0.260 | ||
| ENC000061 |  |
0.276 | D01FJT |  |
0.244 | ||
| ENC001051 |  |
0.275 | D02KJX |  |
0.222 | ||
| ENC001585 |  |
0.270 | D07SJT |  |
0.216 | ||
| ENC001701 |  |
0.270 | D0R9BG |  |
0.207 | ||
| ENC005107 |  |
0.270 | D0F1GS |  |
0.206 | ||