NPs Basic Information
|
Name |
4-hydroxyphenethyl-2′-(R)-hydroxypropanoate
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
2-(4-hydroxyphenyl)ethyl2-hydroxypropanoate
|
|
| SMILES |
CC(O)C(=O)OCCc1ccc(O)cc1
|
|
| InChI |
InChI=1S/C11H14O4/c1-8(12)11(14)15-7-6-9-2-4-10(13)5-3-9/h2-5,8,12-13H,6-7H2,1H3/t8-/m1/s1
|
|
| InChIKey |
MEIJOIQTTNXSGK-MRVPVSSYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 210.23 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.734 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.366 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.298 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 52.34% |
| Volume Distribution (VD): | 1.013 | Fu: | 51.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.557 |
| CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.635 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.647 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 5.566 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.256 |
| Drug-inuced Liver Injury (DILI): | 0.243 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.094 |
| Skin Sensitization: | 0.797 | Carcinogencity: | 0.206 |
| Eye Corrosion: | 0.223 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.042 |
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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 | ||
| ENC005812 |  |
1.000 | D01CRB |  |
0.490 | ||
| ENC005814 |  |
0.727 | D0B3QM |  |
0.472 | ||
| ENC005813 |  |
0.727 | D0W1RY |  |
0.469 | ||
| ENC001422 |  |
0.711 | D0U5QK |  |
0.392 | ||
| ENC004815 |  |
0.600 | D00LFB |  |
0.389 | ||
| ENC000870 |  |
0.540 | D03UOT |  |
0.370 | ||
| ENC000350 |  |
0.533 | D02WAB |  |
0.368 | ||
| ENC000006 |  |
0.511 | D0I2MK |  |
0.362 | ||
| ENC004860 |  |
0.510 | D03XTC |  |
0.356 | ||
| ENC005815 |  |
0.508 | D0J7RK |  |
0.355 | ||