Compound information
- Natural Products
- ZC1915952
- Molecular Formula
- C12H12F6N2O2
- Molecular Weight
- 330.080296944 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methoxyethyl)urea
- InChI
- InChI=1S/C12H12F6N2O2/c1-22-3-2-19-10(21)20-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-6H,2-3H2,1H3,(H2,19,20,21)
- InChI Key
- PIZUVSIFXLCFGT-UHFFFAOYSA-N
- SMILES
- COCCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000043187288
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 3.357 |
| LogS | -3.418 | LogD | 3.609 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.372 | Pgp substrate | 0.588 |
| HIA | 0.971 | F20 % | 0.965 |
| F30 % | 0.895 | Caco-2 | -4.968 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 95.598 |
| VD | 2.656 | Fu | 1.671 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.571 | CYP1A2 substrate | 0.543 |
| CYP2A6 substrate | 0.719 | CYP2B6 substrate | 0.304 |
| CYP2C19 inhibitor | 0.557 | CYP2C19 substrate | 0.622 |
| CYP2C8 substrate | 0.189 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.595 |
| CYP2D6 substrate | 0.187 | CYP2E1 substrate | 0.357 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.09 | CL | 8.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.447 |
| FDAMDD | 0.707 | Skin Sensitization | 0.121 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.144 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.661 | IGC50 | 2.879 |
| LC50FM | 3.439 | LC50DM | 7.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.33 | NR-AR-LBD | 0.36 |
| NR-AhR | 0.156 | NR-Aromatase | 0.184 |
| NR-ER | 0.297 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.632 | SR-ARE | 0.349 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.05 |
| SR-MMP | 0.16 | SR-p53 | 0.645 |
Similar covalent drugs
No similar covalent drugs found for this compound.