NPs Basic Information
|
Name |
Dimethyl tetrasulfide
|
| Molecular Formula | C2H6S4 | |
| IUPAC Name* |
(methyltetrasulfanyl)methane
|
|
| SMILES |
CSSSSC
|
|
| InChI |
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
|
|
| InChIKey |
NPNIZCVKXVRCHF-UHFFFAOYSA-N
|
|
| Synonyms |
Dimethyl tetrasulfide; Tetrasulfide, dimethyl; 5756-24-1; Dimethyl tetrasulphide; (methyltetrasulfanyl)methane; 1,4-Dimethyltetrasulfane; 1,4-Dimethyltetrasulfide; dimethyltetrasulfane; EINECS 227-278-8; Dimethyl pertetrasulfide; Methyl tetrasulfide, 8CI; 2,3,4,5-Tetrathiahexane; 1,4-Dimethyltetrasulfane #; SCHEMBL565279; DTXSID0063997; methyldisulfanyldisulfanyl-methane; AM806645; FT-0654011; 756D241; A831505; Q63398078
|
|
| CAS | 5756-24-1 | |
| PubChem CID | 79828 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 158.3 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.453 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.995 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.841 | Plasma Protein Binding (PPB): | 28.21% |
| Volume Distribution (VD): | 1.007 | Fu: | 56.84% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.942 | CYP1A2-substrate: | 0.917 |
| CYP2C19-inhibitor: | 0.982 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.86 | CYP2C9-substrate: | 0.656 |
| CYP2D6-inhibitor: | 0.089 | CYP2D6-substrate: | 0.491 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.318 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.917 | Half-life (T1/2): | 0.146 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.352 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.276 |
| Rat Oral Acute Toxicity: | 0.833 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.229 |
| Eye Corrosion: | 0.984 | Eye Irritation: | 0.996 |
| Respiratory Toxicity: | 0.99 |
——————————————————————————————————————————
*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 | ||
| ENC000531 |  |
0.706 | D08HVE |  |
0.091 | ||
| ENC000417 |  |
0.471 | D0X5SD |  |
0.074 | ||
| ENC000713 |  |
0.174 | D0U3IG |  |
0.071 | ||
| ENC000522 |  |
0.160 | D0E0SW |  |
0.068 | ||
| ENC000656 |  |
0.133 | D0C1QZ |  |
0.065 | ||
| ENC000355 |  |
0.103 | D0F1GS |  |
0.065 | ||
| ENC000524 |  |
0.103 | D0Z4NI |  |
0.065 | ||
| ENC000286 |  |
0.100 | D0XB8P |  |
0.061 | ||
| ENC000689 |  |
0.100 | D0ZK8H |  |
0.059 | ||
| ENC005509 |  |
0.090 | D02KJX |  |
0.059 | ||