Compound information
- Natural Products
- ZC3296763
- Molecular Formula
- C16H8ClF9N2O
- Molecular Weight
- 450.018144536 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C16H8ClF9N2O/c17-12-2-1-9(6-11(12)16(24,25)26)27-13(29)28-10-4-7(14(18,19)20)3-8(5-10)15(21,22)23/h1-6H,(H2,27,28,29)
- InChI Key
- NCITVQBWAYORCI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000059620694
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 2 |
| Heteroatom Count | 13 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.822 |
| LogS | -7.201 | LogD | 3.809 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.756 | Pgp substrate | 0.073 |
| HIA | 0.981 | F20 % | 0.974 |
| F30 % | 0.919 | Caco-2 | -5.51 |
| MDCK | -4.976 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 102.565 |
| VD | 4.03 | Fu | 2.856 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.871 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.753 | CYP2B6 substrate | 0.223 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.518 |
| CYP2C8 substrate | 0.24 | CYP2C9 inhibitor | 0.955 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.869 |
| CYP2D6 substrate | 0.044 | CYP2E1 substrate | 0.395 |
| CYP3A4 inhibitor | 0.864 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.024 | CL | 9.932 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.137 | Rat Oral Acute Toxicity | 0.597 |
| FDAMDD | 0.936 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.658 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.36 | IGC50 | 4.431 |
| LC50FM | 5.418 | LC50DM | 8.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.647 | NR-Aromatase | 0.341 |
| NR-ER | 0.613 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.882 | SR-ARE | 0.585 |
| SR-ATAD5 | 0.3 | SR-HSE | 0.092 |
| SR-MMP | 0.976 | SR-p53 | 0.898 |
Similar covalent drugs
No similar covalent drugs found for this compound.