NPs Basic Information
|
Name |
(E)-tert-butyl(3-cinnamamidopropyl)carbamate
|
| Molecular Formula | C17H24N2O3 | |
| IUPAC Name* |
tert-butylN-[3-(3-phenylprop-2-enoylamino)propyl]carbamate
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|
| SMILES |
CC(C)(C)OC(=O)NCCCNC(=O)C=Cc1ccccc1
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|
| InChI |
InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-13-7-12-18-15(20)11-10-14-8-5-4-6-9-14/h4-6,8-11H,7,12-13H2,1-3H3,(H,18,20)(H,19,21)/b11-10+
|
|
| InChIKey |
RVJBOJVUDMXBPJ-ZHACJKMWSA-N
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|
| Synonyms |
NA
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|
| 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: | 304.39 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 67.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.624 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00008990 |
| Pgp-inhibitor: | 0.931 | Pgp-substrate: | 0.705 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 87.42% |
| Volume Distribution (VD): | 1.119 | Fu: | 10.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.805 | CYP1A2-substrate: | 0.151 |
| CYP2C19-inhibitor: | 0.591 | CYP2C19-substrate: | 0.719 |
| CYP2C9-inhibitor: | 0.22 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.821 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.326 |
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ADMET: Excretion
| Clearance (CL): | 8.201 | Half-life (T1/2): | 0.923 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.08 |
| Drug-inuced Liver Injury (DILI): | 0.792 | AMES Toxicity: | 0.48 |
| Rat Oral Acute Toxicity: | 0.215 | Maximum Recommended Daily Dose: | 0.058 |
| Skin Sensitization: | 0.474 | Carcinogencity: | 0.233 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC001443 |  |
0.515 | D01ZJK |  |
0.394 | ||
| ENC001091 |  |
0.394 | D05OFX |  |
0.337 | ||
| ENC001616 |  |
0.380 | D0E6OC |  |
0.306 | ||
| ENC001012 |  |
0.338 | D0G1OZ |  |
0.306 | ||
| ENC001737 |  |
0.330 | D0E3SH |  |
0.295 | ||
| ENC001523 |  |
0.326 | D07ONP |  |
0.293 | ||
| ENC001615 |  |
0.324 | D0E7PQ |  |
0.292 | ||
| ENC002583 |  |
0.324 | D00DZN |  |
0.289 | ||
| ENC000023 |  |
0.324 | D0U0RZ |  |
0.282 | ||
| ENC000693 |  |
0.319 | D0P2GK |  |
0.280 | ||