Compound information
- Natural Products
- ZC2829375
- Molecular Formula
- C12H11F6NO2
- Molecular Weight
- 315.069397912 g/mol
- Structure
-
- IUPAC Name
- isopropyl N-[3,5-bis(trifluoromethyl)phenyl]carbamate
- InChI
- InChI=1S/C12H11F6NO2/c1-6(2)21-10(20)19-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,1-2H3,(H,19,20)
- InChI Key
- WFLXBBIQCLQLNL-UHFFFAOYSA-N
- SMILES
- CC(C)OC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000001682768
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 4.164 |
| LogS | -5.012 | LogD | 3.773 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.476 | Pgp substrate | 0.021 |
| HIA | 0.971 | F20 % | 0.982 |
| F30 % | 0.953 | Caco-2 | -4.626 |
| MDCK | -4.801 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 96.862 |
| VD | 4.049 | Fu | 2.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.288 |
| CYP2C19 inhibitor | 0.768 | CYP2C19 substrate | 0.547 |
| CYP2C8 substrate | 0.251 | CYP2C9 inhibitor | 0.797 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.749 |
| CYP2D6 substrate | 0.08 | CYP2E1 substrate | 0.475 |
| CYP3A4 inhibitor | 0.299 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.098 | CL | 11.234 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.734 | Rat Oral Acute Toxicity | 0.187 |
| FDAMDD | 0.391 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.127 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.271 | IGC50 | 3.658 |
| LC50FM | 4.856 | LC50DM | 7.688 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.494 | NR-Aromatase | 0.211 |
| NR-ER | 0.505 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.807 | SR-ARE | 0.263 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.261 |
| SR-MMP | 0.919 | SR-p53 | 0.766 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.