Compound information
- Natural Products
- ZC3062491
- Molecular Formula
- C13H13F6NO2
- Molecular Weight
- 329.085047976 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[3,5-bis(trifluoromethyl)phenyl]carbamate
- InChI
- InChI=1S/C13H13F6NO2/c1-11(2,3)22-10(21)20-9-5-7(12(14,15)16)4-8(6-9)13(17,18)19/h4-6H,1-3H3,(H,20,21)
- InChI Key
- ZHGUASMXKFAXFX-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002872009
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.496 |
| LogS | -5.324 | LogD | 3.686 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.911 | Pgp substrate | 0.036 |
| HIA | 0.965 | F20 % | 0.962 |
| F30 % | 0.929 | Caco-2 | -4.676 |
| MDCK | -4.839 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 95.981 |
| VD | 5.047 | Fu | 1.918 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.512 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.26 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.511 |
| CYP2C8 substrate | 0.159 | CYP2C9 inhibitor | 0.497 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.85 |
| CYP2D6 substrate | 0.084 | CYP2E1 substrate | 0.495 |
| CYP3A4 inhibitor | 0.334 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.062 | CL | 10.462 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.704 | Rat Oral Acute Toxicity | 0.424 |
| FDAMDD | 0.299 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.121 | Respiratory Toxicity | 0.301 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.623 | IGC50 | 3.877 |
| LC50FM | 5.278 | LC50DM | 7.717 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.348 | NR-Aromatase | 0.194 |
| NR-ER | 0.53 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.811 | SR-ARE | 0.309 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.33 |
| SR-MMP | 0.949 | SR-p53 | 0.706 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.