Compound information
- Natural Products
- ZC254954
- Molecular Formula
- C6H8N4O3S
- Molecular Weight
- 216.031711116 g/mol
- Structure
-
- IUPAC Name
- 1-ethyl-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)
- InChI Key
- FQSUTLQHSDLLAN-UHFFFAOYSA-N
- SMILES
- CCNC(=O)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000003875896
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 1.445 |
| LogS | -3.156 | LogD | 1.369 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.01 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.833 | Caco-2 | -4.664 |
| MDCK | -4.881 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.233 | PPB | 93.57 |
| VD | 0.931 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.211 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.17 |
| CYP2C9 substrate | 0.924 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.469 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.275 | CL | 6.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.077 |
| Mutagenicity | 0.997 | Rat Oral Acute Toxicity | 0.168 |
| FDAMDD | 0.047 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.997 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.149 | Respiratory Toxicity | 0.698 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.21 | IGC50 | 2.042 |
| LC50FM | 3.083 | LC50DM | 3.345 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.72 | NR-Aromatase | 0.034 |
| NR-ER | 0.31 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.34 | SR-ARE | 0.309 |
| SR-ATAD5 | 0.458 | SR-HSE | 0.066 |
| SR-MMP | 0.809 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.