Compound information
- Natural Products
- ZC3067803
- Molecular Formula
- C16H14ClF3N2O
- Molecular Weight
- 342.074675408 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)urea
- InChI
- InChI=1S/C16H14ClF3N2O/c1-9-3-6-14(10(2)7-9)22-15(23)21-11-4-5-13(17)12(8-11)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)
- InChI Key
- ITQUEKSJUGLSEV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1
- Source
- ZINC000096171288
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.005 |
| LogS | -6.169 | LogD | 4.089 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.876 | Pgp substrate | 0.041 |
| HIA | 0.972 | F20 % | 0.964 |
| F30 % | 0.964 | Caco-2 | -5.029 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 100.357 |
| VD | 1.451 | Fu | 2.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.653 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.708 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.384 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.245 | CL | 8.157 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.107 | Rat Oral Acute Toxicity | 0.084 |
| FDAMDD | 0.611 | Skin Sensitization | 0.586 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.186 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.109 | IGC50 | 3.96 |
| LC50FM | 5.542 | LC50DM | 7.585 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.906 | NR-Aromatase | 0.493 |
| NR-ER | 0.569 | NR-ER-LBD | 0.529 |
| NR-PPAR-gamma | 0.8 | SR-ARE | 0.609 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.07 |
| SR-MMP | 0.955 | SR-p53 | 0.837 |
Similar covalent drugs
No similar covalent drugs found for this compound.