Compound information
- Natural Products
- ZC2545784
- Molecular Formula
- C13H8ClF3N4O3
- Molecular Weight
- 360.023702456 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-nitro-2-pyridyl)urea
- InChI
- InChI=1S/C13H8ClF3N4O3/c14-10-3-1-7(5-9(10)13(15,16)17)19-12(22)20-11-4-2-8(6-18-11)21(23)24/h1-6H,(H2,18,19,20,22)
- InChI Key
- IPZSOJMPCPZTOE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cn1
- Source
- ZINC000005223939
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 3.892 |
| LogS | -5.38 | LogD | 3.531 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.004 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.949 | Caco-2 | -5.297 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 98.811 |
| VD | 0.908 | Fu | 1.943 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.85 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.921 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.843 |
| CYP3A4 inhibitor | 0.238 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.11 | CL | 6.382 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.432 |
| FDAMDD | 0.58 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.893 | IGC50 | 3.571 |
| LC50FM | 5.562 | LC50DM | 6.713 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.507 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.951 | NR-Aromatase | 0.646 |
| NR-ER | 0.662 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.81 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.095 |
| SR-MMP | 0.978 | SR-p53 | 0.891 |
Similar covalent drugs
No similar covalent drugs found for this compound.