NPs Basic Information
|
Name |
Oidioperazines E
|
| Molecular Formula | C16H17N3O3S | |
| IUPAC Name* |
6-(hydroxymethyl)-3-(1H-indol-3-ylmethylidene)-1-methyl-6-methylsulfanylpiperazine-2,5-dione
|
|
| SMILES |
CSC1(CO)C(=O)NC(=Cc2c[nH]c3ccccc23)C(=O)N1C
|
|
| InChI |
InChI=1S/C16H17N3O3S/c1-19-14(21)13(18-15(22)16(19,9-20)23-2)7-10-8-17-12-6-4-3-5-11(10)12/h3-8,17,20H,9H2,1-2H3,(H,18,22)/b13-7-/t16-/m0/s1
|
|
| InChIKey |
GSXGFVAEEJYBCU-DJXGBFBFSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 331.4 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.595 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 71.83% |
| Volume Distribution (VD): | 0.691 | Fu: | 25.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.333 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.802 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.64 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.355 | CYP3A4-substrate: | 0.932 |
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ADMET: Excretion
| Clearance (CL): | 5.831 | Half-life (T1/2): | 0.786 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.239 |
| Drug-inuced Liver Injury (DILI): | 0.97 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.734 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.272 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.016 |
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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 | ||
| ENC004869 |  |
0.585 | D08UMH |  |
0.329 | ||
| ENC004870 |  |
0.456 | D05EJG |  |
0.325 | ||
| ENC004343 |  |
0.440 | D0Y7RW |  |
0.306 | ||
| ENC004344 |  |
0.440 | D07RGW |  |
0.301 | ||
| ENC004345 |  |
0.440 | D06GKN |  |
0.296 | ||
| ENC004342 |  |
0.440 | D01PZD |  |
0.292 | ||
| ENC005917 |  |
0.440 | D0W7WC |  |
0.291 | ||
| ENC005916 |  |
0.440 | D0Z9NZ |  |
0.282 | ||
| ENC003991 |  |
0.438 | D0U5RT |  |
0.282 | ||
| ENC004847 |  |
0.422 | D08EOD |  |
0.280 | ||