NPs Basic Information
|
Name |
(R)-mevalonate
|
| Molecular Formula | C6H11O4- | |
| IUPAC Name* |
(3R)-3,5-dihydroxy-3-methylpentanoate
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|
| SMILES |
C[C@@](CCO)(CC(=O)[O-])O
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|
| InChI |
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1
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|
| InChIKey |
KJTLQQUUPVSXIM-ZCFIWIBFSA-M
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|
| Synonyms |
(R)-mevalonate; mevalonate; (3R)-3,5-dihydroxy-3-methylpentanoate; 1192-42-3; GTPL3042; CHEBI:36464; DTXSID50415347; 4,5-dihydro-3-hydroxy-3-methyl-2(3H)-furanone; Q27088561
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|
| CAS | 1192-42-3 | |
| PubChem CID | 5288798 | |
| 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: | 147.15 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.725 | MDCK Permeability: | 0.00257453 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.143 | 20% Bioavailability (F20%): | 0.089 |
| 30% Bioavailability (F30%): | 0.672 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.847 | Plasma Protein Binding (PPB): | 11.16% |
| Volume Distribution (VD): | 0.304 | Fu: | 78.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.118 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.826 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 4.534 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.954 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.016 |
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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 | ||
| ENC002557 |  |
0.500 | D0EP8X |  |
0.303 | ||
| ENC002702 |  |
0.302 | D04CJL |  |
0.289 | ||
| ENC000677 |  |
0.290 | D0QC5D |  |
0.289 | ||
| ENC005838 |  |
0.265 | D01EKQ |  |
0.289 | ||
| ENC000377 |  |
0.265 | D0Q4EW |  |
0.277 | ||
| ENC005107 |  |
0.263 | D07QPM |  |
0.277 | ||
| ENC001900 |  |
0.244 | D09KDV |  |
0.250 | ||
| ENC000288 |  |
0.241 | D0G8SQ |  |
0.238 | ||
| ENC000020 |  |
0.238 | D07SJT |  |
0.235 | ||
| ENC001231 |  |
0.237 | D03CHT |  |
0.227 | ||