Compound information
- Natural Products
- ZC3068465
- Molecular Formula
- C16H14ClF3N2O
- Molecular Weight
- 342.074675408 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,5-dimethylphenyl)urea
- InChI
- InChI=1S/C16H14ClF3N2O/c1-9-3-4-10(2)14(7-9)22-15(23)21-11-5-6-13(17)12(8-11)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)
- InChI Key
- BFIITOJGTRBGFW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C)c(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
- Source
- ZINC000096171173
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 | 5.025 |
| LogS | -6.203 | LogD | 4.023 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.858 | Pgp substrate | 0.8 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.967 | Caco-2 | -5.165 |
| MDCK | -4.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.015 | PPB | 100.718 |
| VD | 1.513 | Fu | 2.286 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.926 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.709 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.826 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.583 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.219 | CL | 8.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.112 | Rat Oral Acute Toxicity | 0.084 |
| FDAMDD | 0.605 | Skin Sensitization | 0.688 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.133 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.951 | IGC50 | 3.873 |
| LC50FM | 5.499 | LC50DM | 7.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.328 |
| NR-AhR | 0.905 | NR-Aromatase | 0.505 |
| NR-ER | 0.558 | NR-ER-LBD | 0.534 |
| NR-PPAR-gamma | 0.783 | SR-ARE | 0.584 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.07 |
| SR-MMP | 0.952 | SR-p53 | 0.822 |
Similar covalent drugs
No similar covalent drugs found for this compound.