Compound information
- Natural Products
- ZC2336394
- Molecular Formula
- C11H5F6N
- Molecular Weight
- 265.03261848 g/mol
- Structure
-
- IUPAC Name
- (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
- InChI
- InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H/b2-1+
- InChI Key
- XZINYAZSRZTYPY-OWOJBTEDSA-N
- SMILES
- N#C/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002169138
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.79 Å2 | LogP | 3.813 |
| LogS | -4.018 | LogD | 4.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.258 | Pgp substrate | 0.016 |
| HIA | 0.978 | F20 % | 0.982 |
| F30 % | 0.982 | Caco-2 | -4.698 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 96.524 |
| VD | 3.511 | Fu | 2.046 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.974 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.249 |
| CYP2C19 inhibitor | 0.153 | CYP2C19 substrate | 0.572 |
| CYP2C8 substrate | 0.226 | CYP2C9 inhibitor | 0.141 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.802 |
| CYP2D6 substrate | 0.094 | CYP2E1 substrate | 0.35 |
| CYP3A4 inhibitor | 0.523 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.071 | CL | 8.455 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.159 |
| FDAMDD | 0.962 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.21 |
| Eye Irritation | 0.878 | Respiratory Toxicity | 0.551 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.93 | IGC50 | 4.096 |
| LC50FM | 5.225 | LC50DM | 7.489 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.411 |
| NR-AhR | 0.022 | NR-Aromatase | 0.351 |
| NR-ER | 0.659 | NR-ER-LBD | 0.651 |
| NR-PPAR-gamma | 0.935 | SR-ARE | 0.362 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.523 |
| SR-MMP | 0.197 | SR-p53 | 0.782 |
Similar covalent drugs
No similar covalent drugs found for this compound.