Compound information
- Natural Products
- ZC2358414
- Molecular Formula
- C11H9F6NO2
- Molecular Weight
- 301.053747848 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[3,5-bis(trifluoromethyl)phenyl]carbamate
- InChI
- InChI=1S/C11H9F6NO2/c1-2-20-9(19)18-8-4-6(10(12,13)14)3-7(5-8)11(15,16)17/h3-5H,2H2,1H3,(H,18,19)
- InChI Key
- YKCQHKCQSDPUOL-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000000110839
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.947 |
| LogS | -4.526 | LogD | 3.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.31 | Pgp substrate | 0.042 |
| HIA | 0.97 | F20 % | 0.982 |
| F30 % | 0.907 | Caco-2 | -4.641 |
| MDCK | -4.84 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 96.557 |
| VD | 3.514 | Fu | 2.132 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.583 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.332 |
| CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.609 |
| CYP2C8 substrate | 0.214 | CYP2C9 inhibitor | 0.804 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.793 |
| CYP2D6 substrate | 0.123 | CYP2E1 substrate | 0.567 |
| CYP3A4 inhibitor | 0.305 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.09 | CL | 10.955 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.265 |
| FDAMDD | 0.71 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.194 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.54 | IGC50 | 3.845 |
| LC50FM | 4.987 | LC50DM | 7.732 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.693 | NR-Aromatase | 0.17 |
| NR-ER | 0.599 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.804 | SR-ARE | 0.39 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.245 |
| SR-MMP | 0.884 | SR-p53 | 0.798 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.