Compound information
- Natural Products
- ZC3152944
- Molecular Formula
- C15H11BrClF3N2O
- Molecular Weight
- 405.969537412 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromo-2-methyl-phenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C15H11BrClF3N2O/c1-8-6-9(16)2-5-13(8)22-14(23)21-10-3-4-12(17)11(7-10)15(18,19)20/h2-7H,1H3,(H2,21,22,23)
- InChI Key
- LGPAQKHTBBXEGI-UHFFFAOYSA-N
- SMILES
- Cc1cc(Br)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000098073292
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 | 5.314 |
| LogS | -6.488 | LogD | 3.971 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.945 | Pgp substrate | 0.025 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.972 | Caco-2 | -5.213 |
| MDCK | -4.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 99.925 |
| VD | 1.196 | Fu | 2.319 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.985 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.703 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.903 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.326 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.189 | CL | 6.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.238 |
| FDAMDD | 0.873 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.735 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.352 | IGC50 | 4.6 |
| LC50FM | 5.8 | LC50DM | 7.875 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.9 | NR-Aromatase | 0.56 |
| NR-ER | 0.592 | NR-ER-LBD | 0.563 |
| NR-PPAR-gamma | 0.829 | SR-ARE | 0.656 |
| SR-ATAD5 | 0.449 | SR-HSE | 0.084 |
| SR-MMP | 0.965 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.