Compound information
- Natural Products
- ZC2067771
- Molecular Formula
- C10H5F6N
- Molecular Weight
- 253.03261848 g/mol
- Structure
-
- IUPAC Name
- 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
- InChI
- InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2
- InChI Key
- YXGWYBUKRTYHJM-UHFFFAOYSA-N
- SMILES
- N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000000120203
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 3.339 |
| LogS | -4.594 | LogD | 3.727 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.837 | Pgp substrate | 0.427 |
| HIA | 0.978 | F20 % | 0.859 |
| F30 % | 0.97 | Caco-2 | -4.451 |
| MDCK | -5.026 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.24 | PPB | 99.042 |
| VD | 3.02 | Fu | 1.492 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.78 | CYP2B6 substrate | 0.268 |
| CYP2C19 inhibitor | 0.149 | CYP2C19 substrate | 0.577 |
| CYP2C8 substrate | 0.149 | CYP2C9 inhibitor | 0.036 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.3 |
| CYP2D6 substrate | 0.063 | CYP2E1 substrate | 0.531 |
| CYP3A4 inhibitor | 0.746 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.115 | CL | 8.97 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.171 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.104 | Rat Oral Acute Toxicity | 0.41 |
| FDAMDD | 0.951 | Skin Sensitization | 0.038 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.357 |
| Eye Irritation | 0.834 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.104 | IGC50 | 3.99 |
| LC50FM | 4.743 | LC50DM | 7.945 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.38 |
| NR-AhR | 0.019 | NR-Aromatase | 0.136 |
| NR-ER | 0.239 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.697 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.398 | SR-HSE | 0.09 |
| SR-MMP | 0.024 | SR-p53 | 0.278 |
Similar covalent drugs
No similar covalent drugs found for this compound.