Compound information
- Natural Products
- ZC2356264
- Molecular Formula
- C12H12F6N2O
- Molecular Weight
- 314.085382324 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-isopropyl-urea
- InChI
- InChI=1S/C12H12F6N2O/c1-6(2)19-10(21)20-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,1-2H3,(H2,19,20,21)
- InChI Key
- WJIKDYDWSGQTPC-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000071805648
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 3.897 |
| LogS | -4.887 | LogD | 4.159 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.168 | Pgp substrate | 0.224 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.97 | Caco-2 | -5.031 |
| MDCK | -4.918 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 95.913 |
| VD | 3.718 | Fu | 2.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.949 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.256 |
| CYP2C19 inhibitor | 0.79 | CYP2C19 substrate | 0.559 |
| CYP2C8 substrate | 0.296 | CYP2C9 inhibitor | 0.749 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.828 |
| CYP2D6 substrate | 0.155 | CYP2E1 substrate | 0.444 |
| CYP3A4 inhibitor | 0.477 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.095 | CL | 11.284 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.22 |
| FDAMDD | 0.726 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.366 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.023 | IGC50 | 3.322 |
| LC50FM | 4.082 | LC50DM | 7.683 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.029 | NR-Aromatase | 0.126 |
| NR-ER | 0.247 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.656 | SR-ARE | 0.113 |
| SR-ATAD5 | 0.317 | SR-HSE | 0.054 |
| SR-MMP | 0.145 | SR-p53 | 0.166 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.