Compound information
- Natural Products
- ZC1629574
- Molecular Formula
- C11H8F3NO
- Molecular Weight
- 227.055798536 g/mol
- Structure
-
- IUPAC Name
- 4-oxo-4-[4-(trifluoromethyl)phenyl]butanenitrile
- InChI
- InChI=1S/C11H8F3NO/c12-11(13,14)9-5-3-8(4-6-9)10(16)2-1-7-15/h3-6H,1-2H2
- InChI Key
- VCUOVUPYSQJDRV-UHFFFAOYSA-N
- SMILES
- N#CCCC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000002392916
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 2.199 |
| LogS | -3.02 | LogD | 2.693 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.998 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.359 |
| MDCK | -4.474 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 67.867 |
| VD | 1.111 | Fu | 0.922 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.664 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.502 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.116 |
| CYP2C9 substrate | 0.174 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.577 | CYP2E1 substrate | 0.259 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 8.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.309 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.54 |
| FDAMDD | 0.741 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.19 | Eye Corrosion | 0.549 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.412 | IGC50 | 3.351 |
| LC50FM | 3.476 | LC50DM | 3.195 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.317 | NR-Aromatase | 0.037 |
| NR-ER | 0.379 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.509 | SR-ARE | 0.083 |
| SR-ATAD5 | 0.477 | SR-HSE | 0.175 |
| SR-MMP | 0.007 | SR-p53 | 0.622 |
Similar covalent drugs
No similar covalent drugs found for this compound.