NPs Basic Information
|
Name |
Oxime-, methoxy-phenyl-_
|
| Molecular Formula | C8H9NO2 | |
| IUPAC Name* |
methyl (Z)-N-hydroxybenzenecarboximidate
|
|
| SMILES |
CO/C(=N\O)/C1=CC=CC=C1
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|
| InChI |
InChI=1S/C8H9NO2/c1-11-8(9-10)7-5-3-2-4-6-7/h2-6,10H,1H3/b9-8-
|
|
| InChIKey |
HUYDCTLGGLCUTE-HJWRWDBZSA-N
|
|
| Synonyms |
Oxime-, methoxy-phenyl-_; SCHEMBL8530447; DTXSID301016724; methyl N-hydroxybenzenecarboximidate; Methyl N-hydroxybenzenecarboximidoate #; methyl (z)-N-hydroxybenzenecarboximidate; 67160-14-9
|
|
| CAS | 67160-14-9 | |
| PubChem CID | 9602988 | |
| 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: | 151.16 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 41.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.288 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.955 | Plasma Protein Binding (PPB): | 83.43% |
| Volume Distribution (VD): | 1.829 | Fu: | 13.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.377 |
| CYP2C19-inhibitor: | 0.745 | CYP2C19-substrate: | 0.32 |
| CYP2C9-inhibitor: | 0.266 | CYP2C9-substrate: | 0.825 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 4.324 | Half-life (T1/2): | 0.698 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.904 |
| Drug-inuced Liver Injury (DILI): | 0.598 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.306 | Carcinogencity: | 0.116 |
| Eye Corrosion: | 0.839 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC000174 |  |
0.595 | D0X9RY |  |
0.474 | ||
| ENC000013 |  |
0.514 | D05OIS |  |
0.385 | ||
| ENC000192 |  |
0.514 | D0B7OD |  |
0.358 | ||
| ENC000175 |  |
0.476 | D01ZJK |  |
0.348 | ||
| ENC000076 |  |
0.474 | D05BMG |  |
0.341 | ||
| ENC000207 |  |
0.459 | D0T3LF |  |
0.341 | ||
| ENC000651 |  |
0.452 | D0LG8E |  |
0.333 | ||
| ENC000208 |  |
0.442 | D0R1CR |  |
0.333 | ||
| ENC000637 |  |
0.426 | D00HHS |  |
0.333 | ||
| ENC000052 |  |
0.417 | D0S7VO |  |
0.328 | ||