NPs Basic Information
|
Name |
5-Hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione
|
| Molecular Formula | C18H30N2O5S2 | |
| IUPAC Name* |
5-hydroxy-11-propyl-12-oxa-16,17-dithia-2,20-diazabicyclo[12.4.2]icosane-3,13,19-trione
|
|
| SMILES |
CCCC1CCCCCC(CC(=O)NC2CSSCC(C(=O)O1)NC2=O)O
|
|
| InChI |
InChI=1S/C18H30N2O5S2/c1-2-6-13-8-5-3-4-7-12(21)9-16(22)19-14-10-26-27-11-15(18(24)25-13)20-17(14)23/h12-15,21H,2-11H2,1H3,(H,19,22)(H,20,23)
|
|
| InChIKey |
MVEXFNFRQDFJIE-UHFFFAOYSA-N
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|
| Synonyms |
SCHEMBL10042784; PM181110; PM-181110
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|
| CAS | NA | |
| PubChem CID | 56650334 | |
| 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: | 418.6 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 155.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.333 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.687 | Pgp-substrate: | 0.401 |
| Human Intestinal Absorption (HIA): | 0.697 | 20% Bioavailability (F20%): | 0.623 |
| 30% Bioavailability (F30%): | 0.474 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.484 | Plasma Protein Binding (PPB): | 36.60% |
| Volume Distribution (VD): | 0.469 | Fu: | 50.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.349 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.447 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 9.268 | Half-life (T1/2): | 0.859 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.11 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.347 |
| Rat Oral Acute Toxicity: | 0.267 | Maximum Recommended Daily Dose: | 0.699 |
| Skin Sensitization: | 0.716 | Carcinogencity: | 0.131 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.518 |
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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 | ||
| ENC003186 |  |
0.346 | D0L7LC |  |
0.289 | ||
| ENC006036 |  |
0.346 | D03WAJ |  |
0.223 | ||
| ENC004295 |  |
0.315 | D04URO |  |
0.221 | ||
| ENC002181 |  |
0.312 | D07GRH |  |
0.216 | ||
| ENC002164 |  |
0.312 | D0K0EK |  |
0.216 | ||
| ENC002063 |  |
0.304 | D0U0XD |  |
0.203 | ||
| ENC004419 |  |
0.302 | D0L9ZR |  |
0.202 | ||
| ENC003175 |  |
0.298 | D0K7HU |  |
0.201 | ||
| ENC005469 |  |
0.298 | D0W2EK |  |
0.197 | ||
| ENC003404 |  |
0.286 | D0K5WS |  |
0.194 | ||