Compound information
- Natural Products
- ZC1647203
- Molecular Formula
- C10H7ClN4O3S
- Molecular Weight
- 297.992738764 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-(5-nitrothiazol-2-yl)urea
- InChI
- InChI=1S/C10H7ClN4O3S/c11-6-1-3-7(4-2-6)13-9(16)14-10-12-5-8(19-10)15(17)18/h1-5H,(H2,12,13,14,16)
- InChI Key
- XKVRQHTZNIMPPL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Nc1ncc([N+](=O)[O-])s1
- Source
- ZINC000006863334
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 3.318 |
| LogS | -4.618 | LogD | 3.479 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.841 | Caco-2 | -4.728 |
| MDCK | -4.659 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 100.666 |
| VD | 0.452 | Fu | 1.67 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.811 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.879 | CYP2C19 substrate | 0.946 |
| CYP2C8 substrate | 0.908 | CYP2C9 inhibitor | 0.596 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.886 |
| CYP2D6 substrate | 0.821 | CYP2E1 substrate | 0.436 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.165 | CL | 3.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.928 |
| Mutagenicity | 0.669 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.127 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.845 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.97 | IGC50 | 2.723 |
| LC50FM | 5.263 | LC50DM | 4.056 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.462 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.975 | NR-Aromatase | 0.043 |
| NR-ER | 0.66 | NR-ER-LBD | 0.533 |
| NR-PPAR-gamma | 0.598 | SR-ARE | 0.909 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.102 |
| SR-MMP | 0.985 | SR-p53 | 0.839 |
Similar covalent drugs
No similar covalent drugs found for this compound.