Compound information
- Natural Products
- ZC3106365
- Molecular Formula
- C17H16ClF3N2O
- Molecular Weight
- 356.090325472 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-isopropylphenyl)urea
- InChI
- InChI=1S/C17H16ClF3N2O/c1-10(2)11-3-5-12(6-4-11)22-16(24)23-13-7-8-15(18)14(9-13)17(19,20)21/h3-10H,1-2H3,(H2,22,23,24)
- InChI Key
- UVVORDOBTNTPCW-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
- Source
- ZINC000006346886
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.455 |
| LogS | -6.604 | LogD | 3.95 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.898 | Pgp substrate | 0.322 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -5.006 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 99.395 |
| VD | 2.354 | Fu | 2.429 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.796 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.766 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.904 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.705 |
| CYP3A4 inhibitor | 0.214 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.228 | CL | 7.493 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.557 | Skin Sensitization | 0.117 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.487 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.03 | IGC50 | 4.396 |
| LC50FM | 5.853 | LC50DM | 7.513 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.318 |
| NR-AhR | 0.898 | NR-Aromatase | 0.543 |
| NR-ER | 0.63 | NR-ER-LBD | 0.611 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.595 |
| SR-ATAD5 | 0.428 | SR-HSE | 0.071 |
| SR-MMP | 0.969 | SR-p53 | 0.838 |
Similar covalent drugs
No similar covalent drugs found for this compound.