NPs Basic Information
|
Name |
2-Butenenitrile, 2-chloro-3-(4-methoxyphenyl)-
|
| Molecular Formula | C11H10ClNO | |
| IUPAC Name* |
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
|
|
| SMILES |
C/C(=C(/C#N)\Cl)/C1=CC=C(C=C1)OC
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|
| InChI |
InChI=1S/C11H10ClNO/c1-8(11(12)7-13)9-3-5-10(14-2)6-4-9/h3-6H,1-2H3/b11-8+
|
|
| InChIKey |
HJMPJHLGZBTTGK-DHZHZOJOSA-N
|
|
| Synonyms |
2-Butenenitrile, 2-chloro-3-(4-methoxyphenyl)-; 2-Chloro-3-(4-methoxyphenyl)but-2-enenitrile
|
|
| CAS | NA | |
| PubChem CID | 6425282 | |
| 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: | 207.65 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 33.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.449 | MDCK Permeability: | 0.00002730 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.287 | Plasma Protein Binding (PPB): | 94.84% |
| Volume Distribution (VD): | 2.023 | Fu: | 1.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.877 | CYP2C19-substrate: | 0.368 |
| CYP2C9-inhibitor: | 0.816 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.28 | CYP2D6-substrate: | 0.68 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.52 |
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ADMET: Excretion
| Clearance (CL): | 8.724 | Half-life (T1/2): | 0.496 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.859 |
| Drug-inuced Liver Injury (DILI): | 0.749 | AMES Toxicity: | 0.576 |
| Rat Oral Acute Toxicity: | 0.427 | Maximum Recommended Daily Dose: | 0.253 |
| Skin Sensitization: | 0.156 | Carcinogencity: | 0.688 |
| Eye Corrosion: | 0.615 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.952 |
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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 | ||
| ENC000201 |  |
0.581 | D02DPU |  |
0.383 | ||
| ENC000298 |  |
0.511 | D05CKR |  |
0.303 | ||
| ENC000221 |  |
0.465 | D0Q8ZX |  |
0.291 | ||
| ENC000318 |  |
0.432 | D0NF1U |  |
0.289 | ||
| ENC001460 |  |
0.408 | D0R1RS |  |
0.289 | ||
| ENC000223 |  |
0.404 | D0DJ1B |  |
0.288 | ||
| ENC005495 |  |
0.400 | D0J5DC |  |
0.286 | ||
| ENC000310 |  |
0.380 | D0P1UX |  |
0.270 | ||
| ENC001441 |  |
0.370 | D0EJ6O |  |
0.269 | ||
| ENC000638 |  |
0.358 | D0AN7B |  |
0.265 | ||