Compound information
- Natural Products
- ZC2340511
- Molecular Formula
- C11H5F6N
- Molecular Weight
- 265.03261848 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-UPHRSURJSA-N
- SMILES
- N#C/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000033364653
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 | 3.636 |
| LogS | -4.391 | LogD | 3.864 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.556 | Pgp substrate | 0.004 |
| HIA | 0.981 | F20 % | 0.984 |
| F30 % | 0.973 | Caco-2 | -4.589 |
| MDCK | -5.006 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.294 | PPB | 95.838 |
| VD | 2.695 | Fu | 1.109 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.958 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.25 |
| CYP2C19 inhibitor | 0.299 | CYP2C19 substrate | 0.563 |
| CYP2C8 substrate | 0.217 | CYP2C9 inhibitor | 0.319 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.751 |
| CYP2D6 substrate | 0.096 | CYP2E1 substrate | 0.377 |
| CYP3A4 inhibitor | 0.707 | CYP3A4 substrate | 0.928 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.125 | CL | 8.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.288 |
| FDAMDD | 0.958 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.043 |
| Eye Irritation | 0.884 | Respiratory Toxicity | 0.348 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.984 | IGC50 | 4.048 |
| LC50FM | 5.275 | LC50DM | 7.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.182 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.018 | NR-Aromatase | 0.056 |
| NR-ER | 0.174 | NR-ER-LBD | 0.241 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.02 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.067 |
| SR-MMP | 0.005 | SR-p53 | 0.098 |
Similar covalent drugs
No similar covalent drugs found for this compound.