Compound information
- Natural Products
- ZC84689
- Molecular Formula
- C8H10N4O5S
- Molecular Weight
- 274.03719042 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[(5-nitrothiazol-2-yl)carbamoylamino]acetate
- InChI
- InChI=1S/C8H10N4O5S/c1-2-17-6(13)4-9-7(14)11-8-10-3-5(18-8)12(15)16/h3H,2,4H2,1H3,(H2,9,10,11,14)
- InChI Key
- NWJKFWASOQZFCS-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CNC(=O)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000004761518
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 123.46 Å2 | LogP | 1.396 |
| LogS | -3.124 | LogD | 1.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.682 |
| F30 % | 0.017 | Caco-2 | -4.678 |
| MDCK | -4.706 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.065 | PPB | 74.49 |
| VD | 0.825 | Fu | 0.832 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.65 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.399 | CYP2B6 substrate | 0.512 |
| CYP2C19 inhibitor | 0.361 | CYP2C19 substrate | 0.638 |
| CYP2C8 substrate | 0.562 | CYP2C9 inhibitor | 0.159 |
| CYP2C9 substrate | 0.808 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.295 | CYP2E1 substrate | 0.465 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.414 | CL | 6.638 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.108 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.041 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.141 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.38 | IGC50 | 1.99 |
| LC50FM | 3.779 | LC50DM | 3.149 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.396 | NR-Aromatase | 0.028 |
| NR-ER | 0.333 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.163 |
| SR-ATAD5 | 0.506 | SR-HSE | 0.054 |
| SR-MMP | 0.397 | SR-p53 | 0.094 |
Similar covalent drugs
No similar covalent drugs found for this compound.