NPs Basic Information
|
Name |
trans-2,5-Dimethyl-thiacyclohexane
|
| Molecular Formula | C7H14S | |
| IUPAC Name* |
(2R,5R)-2,5-dimethylthiane
|
|
| SMILES |
C[C@@H]1CC[C@H](SC1)C
|
|
| InChI |
InChI=1S/C7H14S/c1-6-3-4-7(2)8-5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
|
|
| InChIKey |
FCFFROVETURYHE-RNFRBKRXSA-N
|
|
| Synonyms |
Trans-2,5-dimethylthiane; 2,5-Dimethyltetrahydro-2H-thiopyran #; trans-2,5-dimethyl-thiacyclohexane; 2alpha,5beta-Dimethyltetrahydro-2H-thiopyran
|
|
| CAS | NA | |
| PubChem CID | 6537510 | |
| 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: | 130.25 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 25.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.485 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.328 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.684 | Plasma Protein Binding (PPB): | 94.58% |
| Volume Distribution (VD): | 2.362 | Fu: | 6.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.881 | CYP1A2-substrate: | 0.832 |
| CYP2C19-inhibitor: | 0.306 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.079 | CYP2C9-substrate: | 0.403 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.754 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 10.059 | Half-life (T1/2): | 0.616 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.821 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.122 |
| Skin Sensitization: | 0.929 | Carcinogencity: | 0.691 |
| Eye Corrosion: | 0.781 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.308 |
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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 |  |
0.394 | D04CSZ |  |
0.308 | ||
| ENC000950 |  |
0.308 | D0V8HA |  |
0.200 | ||
| ENC001888 |  |
0.308 | D03DVJ |  |
0.178 | ||
| ENC000895 |  |
0.294 | D07QKN |  |
0.174 | ||
| ENC001254 |  |
0.278 | D0R7WU |  |
0.167 | ||
| ENC001164 |  |
0.257 | D0S3WH |  |
0.164 | ||
| ENC000578 |  |
0.255 | D0N6FH |  |
0.164 | ||
| ENC001081 |  |
0.250 | D0H1QY |  |
0.159 | ||
| ENC001256 |  |
0.250 | D0S2JI |  |
0.157 | ||
| ENC000567 |  |
0.244 | D05HXX |  |
0.156 | ||