NPs Basic Information
|
Name |
hydroxyphenylglyoxalaldoxime
|
| Molecular Formula | C8H7NO3 | |
| IUPAC Name* |
2-hydroxyimino-1-(4-hydroxyphenyl)ethanone
|
|
| SMILES |
O=C(C=NO)c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+
|
|
| InChIKey |
QIMBQAFHVVTXTD-WEVVVXLNSA-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: | 165.15 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.302 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.595 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 73.72% |
| Volume Distribution (VD): | 0.542 | Fu: | 21.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.271 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.058 | CYP2C9-substrate: | 0.898 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.28 |
| CYP3A4-inhibitor: | 0.784 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 5.5 | Half-life (T1/2): | 0.811 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.096 |
| Drug-inuced Liver Injury (DILI): | 0.282 | AMES Toxicity: | 0.411 |
| Rat Oral Acute Toxicity: | 0.966 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.753 | Carcinogencity: | 0.851 |
| Eye Corrosion: | 0.951 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.89 |
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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 | ||
| ENC000007 |  |
0.622 | D03UOT |  |
0.447 | ||
| ENC000665 |  |
0.579 | D0U5QK |  |
0.432 | ||
| ENC000200 |  |
0.579 | D01CRB |  |
0.417 | ||
| ENC000195 |  |
0.537 | D0B3QM |  |
0.400 | ||
| ENC001420 |  |
0.467 | D02WAB |  |
0.373 | ||
| ENC000006 |  |
0.465 | D0W1RY |  |
0.333 | ||
| ENC000005 |  |
0.450 | D09ZQN |  |
0.328 | ||
| ENC000774 |  |
0.432 | D0Q8ZX |  |
0.320 | ||
| ENC000072 |  |
0.432 | D0Y2NE |  |
0.309 | ||
| ENC000129 |  |
0.417 | D07HBX |  |
0.304 | ||