Compound information
- Natural Products
- ZC2045071
- Molecular Formula
- C12H10F3NO
- Molecular Weight
- 241.0714486 g/mol
- Structure
-
- IUPAC Name
- 5-oxo-5-[4-(trifluoromethyl)phenyl]pentanenitrile
- InChI
- InChI=1S/C12H10F3NO/c13-12(14,15)10-6-4-9(5-7-10)11(17)3-1-2-8-16/h4-7H,1-3H2
- InChI Key
- ZDPAIFYBUBUJCZ-UHFFFAOYSA-N
- SMILES
- N#CCCCC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000002392917
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.499 |
| LogS | -3.148 | LogD | 3.023 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.999 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.978 | Caco-2 | -4.347 |
| MDCK | -4.479 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 78.783 |
| VD | 1.072 | Fu | 1.005 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.48 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.432 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.502 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.256 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.881 | CYP2E1 substrate | 0.451 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.41 | CL | 8.607 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.549 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.493 |
| FDAMDD | 0.806 | Skin Sensitization | 0.58 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.161 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.43 | IGC50 | 3.432 |
| LC50FM | 3.922 | LC50DM | 3.441 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.363 | NR-Aromatase | 0.047 |
| NR-ER | 0.372 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.535 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.461 | SR-HSE | 0.163 |
| SR-MMP | 0.01 | SR-p53 | 0.51 |
Similar covalent drugs
No similar covalent drugs found for this compound.