NPs Basic Information
|
Name |
1,2-Benzenedimethanethiol, TMS derivative
|
| Molecular Formula | C11H18S2Si | |
| IUPAC Name* |
[2-(trimethylsilylsulfanylmethyl)phenyl]methanethiol
|
|
| SMILES |
C[Si](C)(C)SCC1=CC=CC=C1CS
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|
| InChI |
InChI=1S/C11H18S2Si/c1-14(2,3)13-9-11-7-5-4-6-10(11)8-12/h4-7,12H,8-9H2,1-3H3
|
|
| InChIKey |
UOCQOJYGXKUJPM-UHFFFAOYSA-N
|
|
| Synonyms |
1,2-Benzenedimethanethiol, TMS derivative; 1,2-Benzenedimethanethiol, S-trimethylsilyl-
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|
| CAS | NA | |
| PubChem CID | 91696602 | |
| 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: | 242.5 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.958 | MDCK Permeability: | 0.00000583 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.068 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 100.51% |
| Volume Distribution (VD): | 2.752 | Fu: | 1.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.899 | CYP2C19-substrate: | 0.78 |
| CYP2C9-inhibitor: | 0.643 | CYP2C9-substrate: | 0.771 |
| CYP2D6-inhibitor: | 0.198 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.169 | CYP3A4-substrate: | 0.426 |
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ADMET: Excretion
| Clearance (CL): | 9.027 | Half-life (T1/2): | 0.562 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.297 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.224 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.301 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.937 |
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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 | ||
| ENC000305 |  |
0.435 | D02YYF |  |
0.352 | ||
| ENC000407 |  |
0.370 | D0G1OZ |  |
0.268 | ||
| ENC000733 |  |
0.360 | D06LYG |  |
0.262 | ||
| ENC000754 |  |
0.320 | D0U0RZ |  |
0.259 | ||
| ENC005498 |  |
0.320 | D0P6UB |  |
0.255 | ||
| ENC001315 |  |
0.308 | D0T3NY |  |
0.254 | ||
| ENC000179 |  |
0.304 | D0B7OD |  |
0.254 | ||
| ENC001151 |  |
0.300 | D05BMG |  |
0.245 | ||
| ENC000365 |  |
0.300 | D0T3LF |  |
0.245 | ||
| ENC000823 |  |
0.298 | D05OIS |  |
0.245 | ||