NPs Basic Information
|
Name |
4-Bromothiobenzoic acid
|
| Molecular Formula | C7H5BrOS | |
| IUPAC Name* |
4-bromobenzenecarbothioic S-acid
|
|
| SMILES |
C1=CC(=CC=C1C(=O)S)Br
|
|
| InChI |
InChI=1S/C7H5BrOS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
|
|
| InChIKey |
AHKOLAZRIZPPJJ-UHFFFAOYSA-N
|
|
| Synonyms |
p-bromothiobenzoic acid; 4-Bromothiobenzoic acid; 4-bromobenzenecarbothioic acid; SCHEMBL1742489; 4-BROMOBENZOTHIOIC O-ACID; AT32502; 98556-16-2
|
|
| CAS | NA | |
| PubChem CID | 21293136 | |
| 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: | 217.08 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.714 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.421 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.124 | Plasma Protein Binding (PPB): | 94.62% |
| Volume Distribution (VD): | 1.667 | Fu: | 8.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.941 | CYP1A2-substrate: | 0.155 |
| CYP2C19-inhibitor: | 0.616 | CYP2C19-substrate: | 0.107 |
| CYP2C9-inhibitor: | 0.17 | CYP2C9-substrate: | 0.455 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 2.134 | Half-life (T1/2): | 0.454 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.736 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.117 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.68 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.771 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.368 |
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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 | ||
| ENC000007 |  |
0.421 | D0U1OM |  |
0.367 | ||
| ENC000200 |  |
0.421 | D0Q8ZX |  |
0.364 | ||
| ENC002802 |  |
0.421 | D06OAV |  |
0.320 | ||
| ENC000665 |  |
0.421 | D0U5QK |  |
0.295 | ||
| ENC000195 |  |
0.390 | D08GYO |  |
0.291 | ||
| ENC000201 |  |
0.390 | D02DPU |  |
0.286 | ||
| ENC000202 |  |
0.372 | D00SHQ |  |
0.278 | ||
| ENC000468 |  |
0.372 | D0E0SW |  |
0.276 | ||
| ENC005097 |  |
0.364 | D0U5SI |  |
0.276 | ||
| ENC000298 |  |
0.364 | D0TZ1G |  |
0.276 | ||