Compound information
- Natural Products
- ZC1628460
- Molecular Formula
- C12H10F3NO
- Molecular Weight
- 241.0714486 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-methyl-4-oxo-4-[4-(trifluoromethyl)phenyl]butanenitrile
- InChI
- InChI=1S/C12H10F3NO/c1-8(7-16)6-11(17)9-2-4-10(5-3-9)12(13,14)15/h2-5,8H,6H2,1H3/t8-/m0/s1
- InChI Key
- WTKSTSWDJUMOIP-QMMMGPOBSA-N
- SMILES
- C[C@H](C#N)CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000043368241
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.942 |
| LogS | -3.26 | LogD | 3.205 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.02 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -4.601 |
| MDCK | -4.53 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.598 | PPB | 55.718 |
| VD | 2.304 | Fu | 1.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.335 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.632 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.801 | CYP2E1 substrate | 0.358 |
| CYP3A4 inhibitor | 0.932 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.329 | CL | 8.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.23 | Rat Oral Acute Toxicity | 0.737 |
| FDAMDD | 0.934 | Skin Sensitization | 0.069 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.858 |
| Eye Irritation | 0.944 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.484 | IGC50 | 3.246 |
| LC50FM | 6.508 | LC50DM | 7.597 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.09 | NR-Aromatase | 0.041 |
| NR-ER | 0.268 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.362 | SR-ARE | 0.027 |
| SR-ATAD5 | 0.429 | SR-HSE | 0.094 |
| SR-MMP | 0.006 | SR-p53 | 0.285 |
Similar covalent drugs
No similar covalent drugs found for this compound.