Compound information
- Natural Products
- ZC2164353
- Molecular Formula
- C11H5F9N2O2
- Molecular Weight
- 368.02073138 g/mol
- Structure
-
- IUPAC Name
- N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2,2,2-trifluoro-acetamide
- InChI
- InChI=1S/C11H5F9N2O2/c12-9(13,14)4-1-5(10(15,16)17)3-6(2-4)21-8(24)22-7(23)11(18,19)20/h1-3H,(H2,21,22,23,24)
- InChI Key
- ZNPLSGVNNLMLSV-UHFFFAOYSA-N
- SMILES
- O=C(NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000001891126
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 1 |
| Heteroatom Count | 13 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 3.955 |
| LogS | -5.004 | LogD | 3.527 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.025 |
| HIA | 0.98 | F20 % | 0.985 |
| F30 % | 0.964 | Caco-2 | -5.088 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 99.29 |
| VD | 3.586 | Fu | 2.299 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.641 | CYP1A2 substrate | 0.404 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.242 |
| CYP2C19 inhibitor | 0.596 | CYP2C19 substrate | 0.518 |
| CYP2C8 substrate | 0.244 | CYP2C9 inhibitor | 0.875 |
| CYP2C9 substrate | 0.003 | CYP2D6 inhibitor | 0.508 |
| CYP2D6 substrate | 0.06 | CYP2E1 substrate | 0.527 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.057 | CL | 6.313 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.155 | Rat Oral Acute Toxicity | 0.931 |
| FDAMDD | 0.847 | Skin Sensitization | 0.085 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.715 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.976 | IGC50 | 2.944 |
| LC50FM | 4.271 | LC50DM | 8.064 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.238 | NR-AR-LBD | 0.372 |
| NR-AhR | 0.112 | NR-Aromatase | 0.192 |
| NR-ER | 0.353 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.758 | SR-ARE | 0.475 |
| SR-ATAD5 | 0.245 | SR-HSE | 0.041 |
| SR-MMP | 0.651 | SR-p53 | 0.814 |
Similar covalent drugs
No similar covalent drugs found for this compound.