NPs Basic Information
|
Name |
Formamide, N-(2-(4-hydroxyphenyl)ethenyl)-, (Z)-
|
| Molecular Formula | C9H9NO2 | |
| IUPAC Name* |
N-[(Z)-2-(4-hydroxyphenyl)ethenyl]formamide
|
|
| SMILES |
C1=CC(=CC=C1/C=C\NC=O)O
|
|
| InChI |
InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11)/b6-5-
|
|
| InChIKey |
SOUPPVGWCZENNQ-WAYWQWQTSA-N
|
|
| Synonyms |
WF-5239; 91224-36-1; WF 5239; WF 5293; BRN 2517467; Formamide, N-(2-(4-hydroxyphenyl)ethenyl)-, (Z)-; N-(2-cis(4-hydroxyphenyl)ethenyl)formamide; MEGxm0_000412; ACon1_000190; (z)-N-(4-hydroxystyryl) formamide; NCGC00180797-01; BRD-K99893463-001-01-3
|
|
| CAS | 91224-36-1 | |
| PubChem CID | 6439891 | |
| 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: | 163.17 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.549 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.309 | Plasma Protein Binding (PPB): | 34.15% |
| Volume Distribution (VD): | 1.983 | Fu: | 73.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.822 | CYP1A2-substrate: | 0.302 |
| CYP2C19-inhibitor: | 0.436 | CYP2C19-substrate: | 0.267 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.832 |
| CYP2D6-inhibitor: | 0.586 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.277 |
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ADMET: Excretion
| Clearance (CL): | 9.322 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.19 |
| Drug-inuced Liver Injury (DILI): | 0.206 | AMES Toxicity: | 0.629 |
| Rat Oral Acute Toxicity: | 0.494 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.413 | Carcinogencity: | 0.91 |
| Eye Corrosion: | 0.025 | Eye Irritation: | 0.744 |
| Respiratory Toxicity: | 0.484 |
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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 | ||
| ENC000005 |  |
0.595 | D03UOT |  |
0.400 | ||
| ENC001420 |  |
0.558 | D0U5QK |  |
0.391 | ||
| ENC002499 |  |
0.426 | D01CRB |  |
0.327 | ||
| ENC000801 |  |
0.418 | D0W1RY |  |
0.327 | ||
| ENC001021 |  |
0.400 | D0B3QM |  |
0.315 | ||
| ENC000086 |  |
0.400 | D02WAB |  |
0.315 | ||
| ENC000072 |  |
0.391 | D0C7AA |  |
0.297 | ||
| ENC001097 |  |
0.390 | D0S2BV |  |
0.288 | ||
| ENC000665 |  |
0.386 | D0E9CD |  |
0.280 | ||
| ENC000007 |  |
0.386 | D0V9EN |  |
0.278 | ||