NPs Basic Information
|
Name |
(E)-4-[(4-acetoxy-3-methyl-2-butenyl)oxy]phenylacetic acid
|
| Molecular Formula | C15H18O5 | |
| IUPAC Name* |
2-[4-(4-acetyloxy-3-methylbut-2-enoxy)phenyl]aceticacid
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|
| SMILES |
CC(=O)OCC(C)=CCOc1ccc(CC(=O)O)cc1
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|
| InChI |
InChI=1S/C15H18O5/c1-11(10-20-12(2)16)7-8-19-14-5-3-13(4-6-14)9-15(17)18/h3-7H,8-10H2,1-2H3,(H,17,18)/b11-7+
|
|
| InChIKey |
DQBKFHOTOWJUKF-YRNVUSSQSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 278.3 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.613 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.893 | MDCK Permeability: | 0.00008620 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 0.147 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.172 | Plasma Protein Binding (PPB): | 84.52% |
| Volume Distribution (VD): | 0.266 | Fu: | 15.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.063 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.128 |
| CYP2C9-inhibitor: | 0.123 | CYP2C9-substrate: | 0.951 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.207 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 9.098 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.68 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.097 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.228 | Carcinogencity: | 0.844 |
| Eye Corrosion: | 0.132 | Eye Irritation: | 0.682 |
| Respiratory Toxicity: | 0.029 |
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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 | ||
| ENC005828 |  |
0.700 | D02AQY |  |
0.453 | ||
| ENC005827 |  |
0.700 | D02HXS |  |
0.408 | ||
| ENC005220 |  |
0.534 | D01UXC |  |
0.390 | ||
| ENC005265 |  |
0.500 | D06BLQ |  |
0.374 | ||
| ENC005266 |  |
0.500 | D03XTC |  |
0.345 | ||
| ENC005264 |  |
0.485 | D0C6OQ |  |
0.333 | ||
| ENC005263 |  |
0.471 | D0VB0U |  |
0.320 | ||
| ENC005826 |  |
0.471 | D0I2MK |  |
0.317 | ||
| ENC005262 |  |
0.464 | D0Y7EM |  |
0.312 | ||
| ENC004768 |  |
0.412 | D00WCX |  |
0.305 | ||