Compound information
- Natural Products
- ZC2180799
- Molecular Formula
- C13H10ClF3N4O2
- Molecular Weight
- 346.0444379 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methoxypyrimidin-5-yl)urea
- InChI
- InChI=1S/C13H10ClF3N4O2/c1-23-12-18-5-8(6-19-12)21-11(22)20-7-2-3-10(14)9(4-7)13(15,16)17/h2-6H,1H3,(H2,20,21,22)
- InChI Key
- APVIXILDKMDDGN-UHFFFAOYSA-N
- SMILES
- COc1ncc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1
- Source
- ZINC000075172167
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.14 Å2 | LogP | 3.693 |
| LogS | -4.099 | LogD | 3.573 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.148 | Pgp substrate | 0.022 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.922 | Caco-2 | -5.047 |
| MDCK | -4.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.273 | PPB | 98.897 |
| VD | 1.004 | Fu | 2.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.933 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.62 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.608 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.625 |
| CYP3A4 inhibitor | 0.514 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.332 | CL | 12.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.218 |
| FDAMDD | 0.422 | Skin Sensitization | 0.731 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.246 | IGC50 | 2.716 |
| LC50FM | 3.927 | LC50DM | 7.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.834 | NR-Aromatase | 0.322 |
| NR-ER | 0.602 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.652 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.463 | SR-HSE | 0.052 |
| SR-MMP | 0.947 | SR-p53 | 0.81 |
Similar covalent drugs
No similar covalent drugs found for this compound.