NPs Basic Information
|
Name |
3-acetyl-5-sec-butyl tramamic acid
|
| Molecular Formula | C10H15NO3 | |
| IUPAC Name* |
4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
|
|
| SMILES |
CCC(C)C1NC(=O)C(C(C)=O)=C1O
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|
| InChI |
InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)
|
|
| InChIKey |
CEIZFXOZIQNICU-UHFFFAOYSA-N
|
|
| 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: | 197.23 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.308 | Plasma Protein Binding (PPB): | 93.86% |
| Volume Distribution (VD): | 0.809 | Fu: | 5.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.819 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.085 |
| CYP2C9-inhibitor: | 0.449 | CYP2C9-substrate: | 0.653 |
| CYP2D6-inhibitor: | 0.45 | CYP2D6-substrate: | 0.261 |
| CYP3A4-inhibitor: | 0.215 | CYP3A4-substrate: | 0.293 |
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ADMET: Excretion
| Clearance (CL): | 3.571 | Half-life (T1/2): | 0.788 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.157 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.875 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.25 | Carcinogencity: | 0.362 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.589 |
| Respiratory Toxicity: | 0.96 |
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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 | ||
 |
D0ZK8H |  |
0.273 | ||||
|
D0A4JK |  |
0.250 | ||||
|
D0R6BR |  |
0.219 | ||||
|
D0W0MF |  |
0.219 | ||||
|
D00MYT |  |
0.219 | ||||
|
D0F0YZ |  |
0.219 | ||||
|
D0Z1WA |  |
0.208 | ||||
|
D05OQJ |  |
0.207 | ||||
|
D0CT4D |  |
0.206 | ||||
|
D0HD9K |  |
0.202 | ||||