Compound information
- Natural Products
- ZC3063205
- Molecular Formula
- C14H9ClF4N2O
- Molecular Weight
- 332.033953468 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
- InChI
- InChI=1S/C14H9ClF4N2O/c15-12-6-5-10(7-11(12)14(17,18)19)21-13(22)20-9-3-1-8(16)2-4-9/h1-7H,(H2,20,21,22)
- InChI Key
- SARZLOZNFCQDGW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000017068468
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 4.585 |
| LogS | -5.881 | LogD | 3.864 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.88 | Pgp substrate | 0.012 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -5.097 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 99.639 |
| VD | 1.363 | Fu | 2.22 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.977 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.787 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.969 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.135 | CL | 10.54 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.191 |
| FDAMDD | 0.729 | Skin Sensitization | 0.673 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.531 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.158 | IGC50 | 3.966 |
| LC50FM | 5.308 | LC50DM | 7.835 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.441 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.929 | NR-Aromatase | 0.625 |
| NR-ER | 0.673 | NR-ER-LBD | 0.571 |
| NR-PPAR-gamma | 0.795 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.458 | SR-HSE | 0.075 |
| SR-MMP | 0.969 | SR-p53 | 0.861 |
Similar covalent drugs
No similar covalent drugs found for this compound.