NPs Basic Information
|
Name |
2,5,6-Trimethyl-1,3-oxathiane
|
| Molecular Formula | C7H14OS | |
| IUPAC Name* |
2,5,6-trimethyl-1,3-oxathiane
|
|
| SMILES |
CC1CSC(OC1C)C
|
|
| InChI |
InChI=1S/C7H14OS/c1-5-4-9-7(3)8-6(5)2/h5-7H,4H2,1-3H3
|
|
| InChIKey |
QVEVMFNTJKZPNQ-UHFFFAOYSA-N
|
|
| Synonyms |
2,5,6-Trimethyl-1,3-oxathiane
|
|
| CAS | NA | |
| PubChem CID | 548225 | |
| 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: | 146.25 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.339 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 55.12% |
| Volume Distribution (VD): | 1.26 | Fu: | 35.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.185 | CYP1A2-substrate: | 0.61 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.925 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.537 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.842 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.436 |
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ADMET: Excretion
| Clearance (CL): | 11.57 | Half-life (T1/2): | 0.677 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.797 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.846 |
| Rat Oral Acute Toxicity: | 0.384 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.151 | Carcinogencity: | 0.883 |
| Eye Corrosion: | 0.025 | Eye Irritation: | 0.679 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
| ENC000791 |  |
0.297 | D01GYT |  |
0.194 | ||
| ENC001887 |  |
0.278 | D04CSZ |  |
0.178 | ||
| ENC002880 |  |
0.268 | D0N6FH |  |
0.176 | ||
| ENC004876 |  |
0.231 | D0Y5ZA |  |
0.162 | ||
| ENC004875 |  |
0.231 | D0S3WH |  |
0.159 | ||
| ENC004874 |  |
0.231 | D0K7LU |  |
0.141 | ||
| ENC004873 |  |
0.231 | D07TQV |  |
0.138 | ||
| ENC004741 |  |
0.220 | D0D4JO |  |
0.138 | ||
| ENC001081 |  |
0.213 | D02LTL |  |
0.135 | ||
| ENC001164 |  |
0.211 | D01JQJ |  |
0.133 | ||