Compound information
- Natural Products
- ZC2340319
- Molecular Formula
- C12H4F6N2
- Molecular Weight
- 290.027867448 g/mol
- Structure
-
- IUPAC Name
- 2-[[3,5-bis(trifluoromethyl)phenyl]methylene]propanedinitrile
- InChI
- InChI=1S/C12H4F6N2/c13-11(14,15)9-2-7(1-8(5-19)6-20)3-10(4-9)12(16,17)18/h1-4H
- InChI Key
- AEDPFRYJYDRZDR-UHFFFAOYSA-N
- SMILES
- N#CC(C#N)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002243117
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.58 Å2 | LogP | 3.843 |
| LogS | -5.35 | LogD | 3.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.0 |
| HIA | 0.986 | F20 % | 0.988 |
| F30 % | 0.961 | Caco-2 | -4.568 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.168 | PPB | 89.986 |
| VD | 3.303 | Fu | 2.239 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.941 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.264 |
| CYP2C19 inhibitor | 0.517 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.23 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.098 | CYP2E1 substrate | 0.544 |
| CYP3A4 inhibitor | 0.704 | CYP3A4 substrate | 0.899 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.17 | CL | 8.064 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.623 | Rat Oral Acute Toxicity | 0.864 |
| FDAMDD | 0.99 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.866 | Respiratory Toxicity | 0.778 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.353 | IGC50 | 4.012 |
| LC50FM | 5.502 | LC50DM | 7.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.174 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.023 | NR-Aromatase | 0.283 |
| NR-ER | 0.162 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.629 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.063 |
| SR-MMP | 0.904 | SR-p53 | 0.598 |
Similar covalent drugs
No similar covalent drugs found for this compound.