NPs Basic Information
|
Name |
Dimethyl Disulfide
|
| Molecular Formula | C2H6S2 | |
| IUPAC Name* |
(methyldisulfanyl)methane
|
|
| SMILES |
CSSC
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|
| InChI |
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3
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|
| InChIKey |
WQOXQRCZOLPYPM-UHFFFAOYSA-N
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|
| Synonyms |
Dimethyl disulfide; 624-92-0; METHYL DISULFIDE; Dimethyldisulfide; Disulfide, dimethyl; Dimethyl disulphide; (Methyldisulfanyl)methane; DMDS; 2,3-Dithiabutane; Methyldisulfide; Methyldithiomethane; (Methyldithio)methane; Sulfa-hitech; dimethyldisulphide; Methyldisulfanylmethane; FEMA No. 3536; NSC 9370; 1,2-Dimethyldisulfane; CHEBI:4608; (CH3S)2; 3P8D642K5E; NSC-9370; Paladin; CCRIS 2939; HSDB 6400; EINECS 210-871-0; MFCD00008561; UN2381; dimethydisulfide; UNII-3P8D642K5E; AI3-25305; methyl disulphide; Dimethyl disulfane; Disulfide dimethyl; MeS-SMe; methyldisulfanyl methane; Dimethyl disulfide, 98%; Dimethyl disulfide, 99%; DSSTox_CID_5117; EC 210-871-0; (Methyldisulfanyl)methane #; DSSTox_RID_77673; DSSTox_GSID_25117; Dimethyl disulfide, >=99%; WLN: 1SS1; METHYL DISULFIDE [HSDB]; CHEMBL1347061; Dimethyl disulfide, >=99.0%; DTXSID4025117; DIMETHYL DISULFIDE [FHFI]; NSC9370; BDBM233038; Dimethyl disulfide, >=98%, FG; AMY39506; ZINC8221057; EINECS 272-923-9; Tox21_201525; AKOS009157459; Dimethyl disulfide, analytical standard; UN 2381; NCGC00091798-01; NCGC00091798-02; NCGC00259075-01; CAS-624-92-0; Dimethyl disulfide, natural, >=98%, FG; D0714; Dimethyl disulfide, purum, >=98.0% (GC); EN300-36043; C08371; E78981; A833808; Dimethyl disulfide [UN2381] [Flammable liquid]; Q419800; Q-100719; F0001-1676
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|
| CAS | 624-92-0 | |
| PubChem CID | 12232 | |
| ChEMBL ID | CHEMBL1347061 |
*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: | 94.2 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 4 | QED Weighted: | 0.457 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.396 | MDCK Permeability: | 0.00002450 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.872 | Plasma Protein Binding (PPB): | 42.06% |
| Volume Distribution (VD): | 1.146 | Fu: | 65.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.861 | CYP1A2-substrate: | 0.886 |
| CYP2C19-inhibitor: | 0.23 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.671 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.709 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 13.23 | Half-life (T1/2): | 0.663 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.187 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.858 | Maximum Recommended Daily Dose: | 0.135 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.413 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.972 |
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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 | ||
| ENC000531 |  |
0.571 | D08HVE |  |
0.133 | ||
| ENC000743 |  |
0.471 | D0U3IG |  |
0.095 | ||
| ENC000713 |  |
0.250 | D0X5SD |  |
0.085 | ||
| ENC000522 |  |
0.222 | D0Z4NI |  |
0.083 | ||
| ENC000656 |  |
0.174 | D0C1QZ |  |
0.083 | ||
| ENC000286 |  |
0.154 | D0F1GS |  |
0.083 | ||
| ENC000689 |  |
0.154 | D0E0SW |  |
0.077 | ||
| ENC000355 |  |
0.136 | D0XB8P |  |
0.077 | ||
| ENC000524 |  |
0.136 | D02KJX |  |
0.074 | ||
| ENC000469 |  |
0.118 | D0ZK8H |  |
0.074 | ||