Compound information
- Natural Products
- ZC3109216
- Molecular Formula
- C14H8ClF5N2O
- Molecular Weight
- 350.024531656 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)urea
- InChI
- InChI=1S/C14H8ClF5N2O/c15-12-2-1-9(6-11(12)14(18,19)20)21-13(23)22-10-4-7(16)3-8(17)5-10/h1-6H,(H2,21,22,23)
- InChI Key
- RGWAAWRJJQGFHQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(F)cc(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000096171094
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| 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 | 4.815 |
| LogS | -6.287 | LogD | 3.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.011 |
| HIA | 0.978 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -5.199 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 101.884 |
| VD | 1.782 | Fu | 2.03 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.992 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.882 |
| CYP2D6 substrate | 0.521 | CYP2E1 substrate | 0.517 |
| CYP3A4 inhibitor | 0.811 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.109 | CL | 10.079 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.172 |
| FDAMDD | 0.835 | Skin Sensitization | 0.886 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.485 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.366 | IGC50 | 4.196 |
| LC50FM | 5.42 | LC50DM | 7.871 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.433 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.927 | NR-Aromatase | 0.549 |
| NR-ER | 0.589 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.789 | SR-ARE | 0.702 |
| SR-ATAD5 | 0.441 | SR-HSE | 0.059 |
| SR-MMP | 0.959 | SR-p53 | 0.814 |
Similar covalent drugs
No similar covalent drugs found for this compound.