Compound information
- Natural Products
- ZC2158616
- Molecular Formula
- C10H7F6NO2
- Molecular Weight
- 287.038097784 g/mol
- Structure
-
- IUPAC Name
- methyl N-[3,5-bis(trifluoromethyl)phenyl]carbamate
- InChI
- InChI=1S/C10H7F6NO2/c1-19-8(18)17-7-3-5(9(11,12)13)2-6(4-7)10(14,15)16/h2-4H,1H3,(H,17,18)
- InChI Key
- ULQHPFBXYQDHAQ-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000013327575
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 3.657 |
| LogS | -3.99 | LogD | 3.715 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.365 | Pgp substrate | 0.092 |
| HIA | 0.964 | F20 % | 0.977 |
| F30 % | 0.877 | Caco-2 | -4.677 |
| MDCK | -4.822 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.015 | PPB | 96.686 |
| VD | 3.632 | Fu | 1.902 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.533 |
| CYP2A6 substrate | 0.818 | CYP2B6 substrate | 0.327 |
| CYP2C19 inhibitor | 0.66 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.236 | CYP2C9 inhibitor | 0.739 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.877 |
| CYP2D6 substrate | 0.143 | CYP2E1 substrate | 0.599 |
| CYP3A4 inhibitor | 0.176 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.11 | CL | 10.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.3 | Rat Oral Acute Toxicity | 0.403 |
| FDAMDD | 0.81 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.05 | Respiratory Toxicity | 0.219 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.255 | IGC50 | 3.712 |
| LC50FM | 5.041 | LC50DM | 7.828 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.744 | NR-Aromatase | 0.152 |
| NR-ER | 0.591 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.426 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.159 |
| SR-MMP | 0.8 | SR-p53 | 0.815 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.