Compound information
- Natural Products
- ZC3068516
- Molecular Formula
- C15H11ClF4N2O
- Molecular Weight
- 346.049603532 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-fluoro-2-methyl-phenyl)urea
- InChI
- InChI=1S/C15H11ClF4N2O/c1-8-2-3-9(17)6-13(8)22-14(23)21-10-4-5-12(16)11(7-10)15(18,19)20/h2-7H,1H3,(H2,21,22,23)
- InChI Key
- NTHNOHWJQUCNGC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(F)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000096171218
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 4.803 |
| LogS | -6.08 | LogD | 4.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.887 | Pgp substrate | 0.083 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -5.199 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 100.682 |
| VD | 1.771 | Fu | 2.167 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.692 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.901 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.542 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.147 | CL | 8.535 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.147 |
| FDAMDD | 0.779 | Skin Sensitization | 0.749 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.424 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.19 | IGC50 | 3.707 |
| LC50FM | 5.415 | LC50DM | 7.844 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.903 | NR-Aromatase | 0.534 |
| NR-ER | 0.578 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.797 | SR-ARE | 0.641 |
| SR-ATAD5 | 0.436 | SR-HSE | 0.067 |
| SR-MMP | 0.949 | SR-p53 | 0.819 |
Similar covalent drugs
No similar covalent drugs found for this compound.