NPs Basic Information
|
Name |
Thiosulfuric acid
|
| Molecular Formula | H2O3S2 | |
| IUPAC Name* |
sulfurothioic O-acid
|
|
| SMILES |
OS(=O)(=S)O
|
|
| InChI |
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
|
|
| InChIKey |
DHCDFWKWKRSZHF-UHFFFAOYSA-N
|
|
| Synonyms |
Thiosulfuric acid; sulfurothioic S-acid; 13686-28-7; Monosulfanemonosulfonic acid; 7K79Y2EKKP; Thiosulfuric acid (H2S2O3); H2S2O3; CHEBI:29279; sulfurothioic O-acid; UNII-7K79Y2EKKP; dihydroxidooxidosulfidosulfur; mercaptosulfonic acid; hydroxidodioxidosulfanidosulfur; [SO(OH)2S]; CHEBI:5587; [SO2(OH)(SH)]; CHEMBL1208642; DTXSID00159981; ZINC8214573; DB09499; C05529; Q420074
|
|
| CAS | 13686-28-7 | |
| PubChem CID | 24478 | |
| ChEMBL ID | CHEMBL1208642 |
*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: | 114.15 | ALogp: | 0.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 5 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | NA | MDCK Permeability: | NA |
| Pgp-inhibitor: | NA | Pgp-substrate: | NA |
| Human Intestinal Absorption (HIA): | NA | 20% Bioavailability (F20%): | NA |
| 30% Bioavailability (F30%): | NA |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | NA | Plasma Protein Binding (PPB): | NA |
| Volume Distribution (VD): | NA | Fu: | NA |
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ADMET: Metabolism
| CYP1A2-inhibitor: | NA | CYP1A2-substrate: | NA |
| CYP2C19-inhibitor: | NA | CYP2C19-substrate: | NA |
| CYP2C9-inhibitor: | NA | CYP2C9-substrate: | NA |
| CYP2D6-inhibitor: | NA | CYP2D6-substrate: | NA |
| CYP3A4-inhibitor: | NA | CYP3A4-substrate: | NA |
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ADMET: Excretion
| Clearance (CL): | NA | Half-life (T1/2): | NA |
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ADMET: Toxicity
| hERG Blockers: | NA | Human Hepatotoxicity (H-HT): | NA |
| Drug-inuced Liver Injury (DILI): | NA | AMES Toxicity: | NA |
| Rat Oral Acute Toxicity: | NA | Maximum Recommended Daily Dose: | NA |
| Skin Sensitization: | NA | Carcinogencity: | NA |
| Eye Corrosion: | NA | Eye Irritation: | NA |
| Respiratory Toxicity: | NA |
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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 | ||
| ENC000132 |  |
0.176 | D08OKJ |  |
0.500 | ||
| ENC000465 |  |
0.176 | D0P9NT |  |
0.294 | ||
| ENC000522 |  |
0.150 | D06UNR |  |
0.185 | ||
| ENC000037 |  |
0.150 | D0BG4W |  |
0.167 | ||
| ENC000019 |  |
0.143 | D07CEI |  |
0.167 | ||
| ENC000677 |  |
0.136 | D02LDN |  |
0.167 | ||
| ENC000009 |  |
0.125 | D01BQK |  |
0.167 | ||
| ENC000031 |  |
0.125 | D0VB3Y |  |
0.167 | ||
| ENC000824 |  |
0.115 | D0T5DE |  |
0.167 | ||
| ENC001095 |  |
0.111 | D03IDU |  |
0.154 | ||