NPs Basic Information
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Name |
(3S,12aS)-2,3,6,7,12,12a-hexahydro-3-(2-methylpropyl)pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione
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| Molecular Formula | C18H21N3O2 | |
| IUPAC Name* |
5-(2-methylpropyl)-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)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O
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| InChI |
InChI=1S/C18H21N3O2/c1-10(2)7-14-18(23)21-9-15-12(8-16(21)17(22)20-14)11-5-3-4-6-13(11)19-15/h3-6,10,14,16,19H,7-9H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
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| InChIKey |
UZHRHFQWNFOVHR-HOCLYGCPSA-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: | 311.39 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.895 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.126 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.176 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.843 | Plasma Protein Binding (PPB): | 74.35% |
| Volume Distribution (VD): | 0.79 | Fu: | 13.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.263 | CYP1A2-substrate: | 0.26 |
| CYP2C19-inhibitor: | 0.881 | CYP2C19-substrate: | 0.326 |
| CYP2C9-inhibitor: | 0.616 | CYP2C9-substrate: | 0.956 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.475 |
| CYP3A4-inhibitor: | 0.845 | CYP3A4-substrate: | 0.505 |
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ADMET: Excretion
| Clearance (CL): | 4.614 | Half-life (T1/2): | 0.592 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.804 |
| Drug-inuced Liver Injury (DILI): | 0.582 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.829 | Maximum Recommended Daily Dose: | 0.502 |
| Skin Sensitization: | 0.146 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.654 |
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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 | ||
| ENC005998 |  |
0.789 | D05MQK |  |
0.367 | ||
| ENC005997 |  |
0.640 | D01JGV |  |
0.308 | ||
| ENC005470 |  |
0.518 | D0U7GP |  |
0.308 | ||
| ENC000981 |  |
0.484 | D0U7GK |  |
0.297 | ||
| ENC004933 |  |
0.484 | D05EPM |  |
0.289 | ||
| ENC001926 |  |
0.479 | D06YFA |  |
0.287 | ||
| ENC004610 |  |
0.465 | D0H4JM |  |
0.284 | ||
| ENC000975 |  |
0.465 | D06BYV |  |
0.284 | ||
| ENC003217 |  |
0.448 | D0Q5NX |  |
0.283 | ||
| ENC005974 |  |
0.432 | D08VRO |  |
0.276 | ||