Compound information
- Natural Products
- ZC62523
- Molecular Formula
- C7H7N3O4S
- Molecular Weight
- 229.015726704 g/mol
- Structure
-
- IUPAC Name
- N-(5-nitrothiazol-2-yl)-3-oxo-butanamide
- InChI
- InChI=1S/C7H7N3O4S/c1-4(11)2-5(12)9-7-8-3-6(15-7)10(13)14/h3H,2H2,1H3,(H,8,9,12)
- InChI Key
- DYKPIIMOEJFSQZ-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000006022409
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 102.2 Å2 | LogP | 0.826 |
| LogS | -2.453 | LogD | 0.696 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.928 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.942 |
| F30 % | 0.304 | Caco-2 | -4.624 |
| MDCK | -4.706 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.174 | PPB | 79.833 |
| VD | 0.573 | Fu | 0.475 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.86 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.053 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.45 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.169 | CYP2E1 substrate | 0.287 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.821 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.315 | CL | 6.751 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.739 |
| Mutagenicity | 0.973 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.029 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.525 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 2.925 |
| LC50FM | 4.393 | LC50DM | 3.848 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.88 | NR-Aromatase | 0.046 |
| NR-ER | 0.41 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.545 | SR-ARE | 0.143 |
| SR-ATAD5 | 0.685 | SR-HSE | 0.124 |
| SR-MMP | 0.8 | SR-p53 | 0.166 |
Similar covalent drugs
No similar covalent drugs found for this compound.