Compound information
- Natural Products
- ZC1627786
- Molecular Formula
- C12H10F3NO
- Molecular Weight
- 241.0714486 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- WTKSTSWDJUMOIP-MRVPVSSYSA-N
- SMILES
- C[C@@H](C#N)CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000043368242
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 | 2.967 |
| LogS | -3.315 | LogD | 3.166 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.208 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.976 | Caco-2 | -4.705 |
| MDCK | -4.552 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.903 | PPB | 48.757 |
| VD | 1.551 | Fu | 1.328 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.483 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.587 | CYP2C9 inhibitor | 0.234 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.61 | CYP2E1 substrate | 0.621 |
| CYP3A4 inhibitor | 0.403 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.342 | CL | 9.914 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.706 | Rat Oral Acute Toxicity | 0.64 |
| FDAMDD | 0.925 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.204 | Eye Corrosion | 0.794 |
| Eye Irritation | 0.917 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.134 | IGC50 | 3.478 |
| LC50FM | 6.013 | LC50DM | 7.054 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.227 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.034 | NR-Aromatase | 0.04 |
| NR-ER | 0.263 | NR-ER-LBD | 0.487 |
| NR-PPAR-gamma | 0.275 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.104 |
| SR-MMP | 0.007 | SR-p53 | 0.197 |
Similar covalent drugs
No similar covalent drugs found for this compound.