NPs Basic Information
|
Name |
Penicimenolidying
|
| Molecular Formula | C16H22N2O6 | |
| IUPAC Name* |
[2,4-bis(methoxycarbonylamino)phenyl]methyl 2,2-dimethylpropanoate
|
|
| SMILES |
CC(C)(C)C(=O)OCC1=C(C=C(C=C1)NC(=O)OC)NC(=O)OC
|
|
| InChI |
InChI=1S/C16H22N2O6/c1-16(2,3)13(19)24-9-10-6-7-11(17-14(20)22-4)8-12(10)18-15(21)23-5/h6-8H,9H2,1-5H3,(H,17,20)(H,18,21)
|
|
| InChIKey |
DCOPIBJCZMHKIN-UHFFFAOYSA-N
|
|
| Synonyms |
Penicimenolidying
|
|
| CAS | NA | |
| PubChem CID | 146684379 | |
| 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: | 338.36 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.637 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.991 | MDCK Permeability: | 0.00003840 |
| Pgp-inhibitor: | 0.976 | Pgp-substrate: | 0.52 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.608 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.995 | Plasma Protein Binding (PPB): | 79.70% |
| Volume Distribution (VD): | 0.935 | Fu: | 32.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.929 | CYP1A2-substrate: | 0.91 |
| CYP2C19-inhibitor: | 0.701 | CYP2C19-substrate: | 0.803 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.342 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.721 |
| CYP3A4-inhibitor: | 0.235 | CYP3A4-substrate: | 0.61 |
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ADMET: Excretion
| Clearance (CL): | 8.062 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.562 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.432 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.07 |
| Skin Sensitization: | 0.34 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.014 |
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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 | ||
| ENC002734 |  |
0.278 | D01JFT |  |
0.316 | ||
| ENC001389 |  |
0.268 | D0AY7K |  |
0.305 | ||
| ENC004217 |  |
0.266 | D04KAQ |  |
0.293 | ||
| ENC000071 |  |
0.265 | D05QHL |  |
0.271 | ||
| ENC005496 |  |
0.264 | D0T6IP |  |
0.268 | ||
| ENC002247 |  |
0.262 | D0HD9K |  |
0.265 | ||
| ENC000299 |  |
0.259 | D0BC2E |  |
0.250 | ||
| ENC001468 |  |
0.253 | D00KVO |  |
0.250 | ||
| ENC002899 |  |
0.252 | D07XYV |  |
0.245 | ||
| ENC004525 |  |
0.250 | D0J5DC |  |
0.244 | ||