Compound information
- Natural Products
- ZC1140494
- Molecular Formula
- C10H7N5O5S
- Molecular Weight
- 309.016789324 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C10H7N5O5S/c16-9(13-10-11-5-8(21-10)15(19)20)12-6-1-3-7(4-2-6)14(17)18/h1-5H,(H2,11,12,13,16)
- InChI Key
- ZSYKCQFLYGSMIQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000071767271
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 140.3 Å2 | LogP | 2.433 |
| LogS | -4.665 | LogD | 2.568 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.513 | Caco-2 | -4.872 |
| MDCK | -4.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 90.804 |
| VD | 0.497 | Fu | 1.271 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.812 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.731 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.865 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.721 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.242 |
| CYP3A4 inhibitor | 0.279 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.105 | CL | 2.512 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.879 |
| Mutagenicity | 0.947 | Rat Oral Acute Toxicity | 0.415 |
| FDAMDD | 0.088 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.948 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.203 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 3.179 |
| LC50FM | 5.461 | LC50DM | 3.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.614 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.969 | NR-Aromatase | 0.037 |
| NR-ER | 0.665 | NR-ER-LBD | 0.603 |
| NR-PPAR-gamma | 0.596 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.12 |
| SR-MMP | 0.987 | SR-p53 | 0.847 |
Similar covalent drugs
No similar covalent drugs found for this compound.