Compound information
- Natural Products
- ZC3074018
- Molecular Formula
- C16H12ClF3N2O2
- Molecular Weight
- 356.053939964 g/mol
- Structure
-
- IUPAC Name
- 1-(4-acetylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C16H12ClF3N2O2/c1-9(23)10-2-4-11(5-3-10)21-15(24)22-12-6-7-14(17)13(8-12)16(18,19)20/h2-8H,1H3,(H2,21,22,24)
- InChI Key
- NCLRUYUHGZFTIP-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
- Source
- ZINC000002855391
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 4.181 |
| LogS | -5.027 | LogD | 3.558 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.165 | Pgp substrate | 0.011 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.951 | Caco-2 | -4.783 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.212 | PPB | 98.446 |
| VD | 1.23 | Fu | 2.191 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.828 | CYP2C9 inhibitor | 0.852 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.886 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.757 |
| CYP3A4 inhibitor | 0.19 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.232 | CL | 5.911 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.054 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.14 |
| FDAMDD | 0.411 | Skin Sensitization | 0.435 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.519 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.414 | IGC50 | 3.666 |
| LC50FM | 5.079 | LC50DM | 7.07 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.494 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.877 | NR-Aromatase | 0.316 |
| NR-ER | 0.702 | NR-ER-LBD | 0.642 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.517 | SR-HSE | 0.081 |
| SR-MMP | 0.964 | SR-p53 | 0.877 |
Similar covalent drugs
No similar covalent drugs found for this compound.