Compound information
- Natural Products
- ZC3039018
- Molecular Formula
- C14H10ClF3N2O
- Molecular Weight
- 314.04337528 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenyl-urea
- InChI
- InChI=1S/C14H10ClF3N2O/c15-12-7-6-10(8-11(12)14(16,17)18)20-13(21)19-9-4-2-1-3-5-9/h1-8H,(H2,19,20,21)
- InChI Key
- CYZVQWOFNUDCCO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000001096736
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 4.434 |
| LogS | -5.671 | LogD | 3.867 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.147 | Pgp substrate | 0.008 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.962 | Caco-2 | -4.988 |
| MDCK | -4.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 98.854 |
| VD | 0.785 | Fu | 2.288 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.991 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.988 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.223 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 11.462 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.647 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.764 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.433 | IGC50 | 3.957 |
| LC50FM | 4.941 | LC50DM | 7.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.47 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.929 | NR-Aromatase | 0.401 |
| NR-ER | 0.702 | NR-ER-LBD | 0.56 |
| NR-PPAR-gamma | 0.71 | SR-ARE | 0.785 |
| SR-ATAD5 | 0.466 | SR-HSE | 0.093 |
| SR-MMP | 0.965 | SR-p53 | 0.835 |
Similar covalent drugs
No similar covalent drugs found for this compound.