Compound information
- Natural Products
- ZC2070981
- Molecular Formula
- C11H6F6N2O
- Molecular Weight
- 296.038432132 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-acetamide
- InChI
- InChI=1S/C11H6F6N2O/c12-10(13,14)6-3-7(11(15,16)17)5-8(4-6)19-9(20)1-2-18/h3-5H,1H2,(H,19,20)
- InChI Key
- IVBUPIBQZGSJJM-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000000138037
Warheads
- Nitrile
-
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 | 52.89 Å2 | LogP | 3.291 |
| LogS | -4.041 | LogD | 3.319 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.949 | Pgp substrate | 0.995 |
| HIA | 0.974 | F20 % | 0.497 |
| F30 % | 0.918 | Caco-2 | -5.027 |
| MDCK | -4.922 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.178 | PPB | 93.617 |
| VD | 2.7 | Fu | 1.611 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.266 |
| CYP2C19 inhibitor | 0.457 | CYP2C19 substrate | 0.604 |
| CYP2C8 substrate | 0.168 | CYP2C9 inhibitor | 0.354 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.752 |
| CYP2D6 substrate | 0.101 | CYP2E1 substrate | 0.479 |
| CYP3A4 inhibitor | 0.803 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.121 | CL | 10.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.05 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.735 |
| FDAMDD | 0.882 | Skin Sensitization | 0.19 |
| Carcinogenicity | 0.059 | Eye Corrosion | 0.09 |
| Eye Irritation | 0.699 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.083 | IGC50 | 3.448 |
| LC50FM | 4.062 | LC50DM | 7.648 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.375 |
| NR-AhR | 0.672 | NR-Aromatase | 0.078 |
| NR-ER | 0.28 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.186 |
| SR-ATAD5 | 0.415 | SR-HSE | 0.147 |
| SR-MMP | 0.519 | SR-p53 | 0.816 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.