Compound information
- Natural Products
- ZC254646
- Molecular Formula
- C8H12N4O3S
- Molecular Weight
- 244.063011244 g/mol
- Structure
-
- IUPAC Name
- 1-butyl-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C8H12N4O3S/c1-2-3-4-9-7(13)11-8-10-5-6(16-8)12(14)15/h5H,2-4H2,1H3,(H2,9,10,11,13)
- InChI Key
- VIZDGKDXNCKNQB-UHFFFAOYSA-N
- SMILES
- CCCCNC(=O)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000003819042
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 2.27 |
| LogS | -3.468 | LogD | 2.295 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.008 |
| HIA | 0.949 | F20 % | 0.986 |
| F30 % | 0.131 | Caco-2 | -4.722 |
| MDCK | -4.998 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.181 | PPB | 94.041 |
| VD | 1.268 | Fu | 0.694 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.796 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.76 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.483 |
| CYP2C9 substrate | 0.458 | CYP2D6 inhibitor | 0.262 |
| CYP2D6 substrate | 0.647 | CYP2E1 substrate | 0.301 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.301 | CL | 7.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.061 |
| Mutagenicity | 0.997 | Rat Oral Acute Toxicity | 0.1 |
| FDAMDD | 0.053 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.992 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.185 | IGC50 | 2.503 |
| LC50FM | 3.874 | LC50DM | 3.706 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.247 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.748 | NR-Aromatase | 0.037 |
| NR-ER | 0.337 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.415 | SR-ARE | 0.435 |
| SR-ATAD5 | 0.521 | SR-HSE | 0.076 |
| SR-MMP | 0.917 | SR-p53 | 0.159 |
Similar covalent drugs
No similar covalent drugs found for this compound.