Compound information
- Natural Products
- ZC3063390
- Molecular Formula
- C14H9ClF4N2O
- Molecular Weight
- 332.033953468 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)urea
- InChI
- InChI=1S/C14H9ClF4N2O/c15-12-5-4-10(7-11(12)14(17,18)19)21-13(22)20-9-3-1-2-8(16)6-9/h1-7H,(H2,20,21,22)
- InChI Key
- KJIBDUUIRRAAQS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000017068467
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 | 4.626 |
| LogS | -5.949 | LogD | 3.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.702 | Pgp substrate | 0.013 |
| HIA | 0.975 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -5.158 |
| MDCK | -4.757 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 100.32 |
| VD | 1.22 | Fu | 2.261 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.996 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.882 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.985 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.705 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.172 | CL | 11.05 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.772 | Skin Sensitization | 0.761 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.636 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.205 | IGC50 | 3.997 |
| LC50FM | 5.269 | LC50DM | 7.749 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.448 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.928 | NR-Aromatase | 0.499 |
| NR-ER | 0.651 | NR-ER-LBD | 0.537 |
| NR-PPAR-gamma | 0.755 | SR-ARE | 0.757 |
| SR-ATAD5 | 0.449 | SR-HSE | 0.071 |
| SR-MMP | 0.963 | SR-p53 | 0.823 |
Similar covalent drugs
No similar covalent drugs found for this compound.