NPs Basic Information
|
Name |
2-Oxo-4-methoxy-2H-pyran 6-propionic acid
|
| Molecular Formula | C9H10O5 | |
| IUPAC Name* |
3-(4-methoxy-6-oxopyran-2-yl)propanoic acid
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|
| SMILES |
COC1=CC(=O)OC(=C1)CCC(=O)O
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|
| InChI |
InChI=1S/C9H10O5/c1-13-7-4-6(2-3-8(10)11)14-9(12)5-7/h4-5H,2-3H2,1H3,(H,10,11)
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|
| InChIKey |
ANMIXQYGZDPTLJ-UHFFFAOYSA-N
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|
| Synonyms |
CHEMBL2331727; ACon1_001779; BDBM50428357; NCGC00180151-01; 2-Oxo-4-methoxy-2H-pyran 6-propionic acid; 3-(4-methoxy-2-oxo-2H-pyran-6-yl)-propanoic acid; BRD-K96439574-001-01-4
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|
| CAS | NA | |
| PubChem CID | 24123426 | |
| ChEMBL ID | CHEMBL2331727 |
*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: | 198.17 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.782 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.746 | MDCK Permeability: | 0.00030779 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.493 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.199 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.208 | Plasma Protein Binding (PPB): | 71.55% |
| Volume Distribution (VD): | 0.25 | Fu: | 27.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.769 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.593 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.063 |
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ADMET: Excretion
| Clearance (CL): | 8.532 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.335 |
| Drug-inuced Liver Injury (DILI): | 0.537 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.347 |
| Skin Sensitization: | 0.169 | Carcinogencity: | 0.151 |
| Eye Corrosion: | 0.76 | Eye Irritation: | 0.862 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC005908 |  |
0.560 | D05CKR |  |
0.303 | ||
| ENC003501 |  |
0.472 | D0DJ1B |  |
0.269 | ||
| ENC006022 |  |
0.462 | D0AN7B |  |
0.265 | ||
| ENC002656 |  |
0.462 | D02XJY |  |
0.261 | ||
| ENC004522 |  |
0.458 | D06AAP |  |
0.257 | ||
| ENC006023 |  |
0.436 | D02DPU |  |
0.239 | ||
| ENC005564 |  |
0.436 | D0G6VL |  |
0.238 | ||
| ENC002315 |  |
0.431 | D0C6OQ |  |
0.234 | ||
| ENC002738 |  |
0.431 | D06VNK |  |
0.234 | ||
| ENC002754 |  |
0.424 | D0R1RS |  |
0.230 | ||