NPs Basic Information
|
Name |
(3S,12aS)-2,3,6,7,12,12a-hexahydro-3-(1-methylethyl)pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione
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| Molecular Formula | C17H19N3O2 | |
| IUPAC Name* |
5-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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| SMILES |
CC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O
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|
| InChI |
InChI=1S/C17H19N3O2/c1-9(2)15-17(22)20-8-13-11(7-14(20)16(21)19-15)10-5-3-4-6-12(10)18-13/h3-6,9,14-15,18H,7-8H2,1-2H3,(H,19,21)/t14-,15-/m0/s1
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|
| InChIKey |
MEQWAEKLLUYAIR-GJZGRUSLSA-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: | 297.36 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.847 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.96 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.187 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.68 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.934 | Plasma Protein Binding (PPB): | 81.33% |
| Volume Distribution (VD): | 0.794 | Fu: | 7.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.125 | CYP1A2-substrate: | 0.205 |
| CYP2C19-inhibitor: | 0.628 | CYP2C19-substrate: | 0.466 |
| CYP2C9-inhibitor: | 0.258 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.702 | CYP3A4-substrate: | 0.604 |
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ADMET: Excretion
| Clearance (CL): | 4.442 | Half-life (T1/2): | 0.69 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.731 |
| Drug-inuced Liver Injury (DILI): | 0.67 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.838 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.073 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.848 |
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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 | ||
| ENC005999 |  |
0.789 | D05MQK |  |
0.377 | ||
| ENC005997 |  |
0.586 | D01JGV |  |
0.317 | ||
| ENC004929 |  |
0.489 | D0U7GP |  |
0.317 | ||
| ENC004930 |  |
0.474 | D0U7GK |  |
0.307 | ||
| ENC004711 |  |
0.458 | D06BYV |  |
0.295 | ||
| ENC004933 |  |
0.436 | D0H4JM |  |
0.292 | ||
| ENC000981 |  |
0.436 | D0Q5NX |  |
0.292 | ||
| ENC001926 |  |
0.432 | D06FPQ |  |
0.284 | ||
| ENC000975 |  |
0.414 | D05EPM |  |
0.284 | ||
| ENC004610 |  |
0.414 | D08VRO |  |
0.272 | ||