Compound information
- Natural Products
- ZC182686
- Molecular Formula
- C7H4F3NO
- Molecular Weight
- 175.024498408 g/mol
- Structure
-
- IUPAC Name
- 5-(trifluoromethyl)pyridine-3-carbaldehyde
- InChI
- InChI=1S/C7H4F3NO/c8-7(9,10)6-1-5(4-12)2-11-3-6/h1-4H
- InChI Key
- KIEHHNVILFHOIG-UHFFFAOYSA-N
- SMILES
- O=Cc1cncc(C(F)(F)F)c1
- Source
- ZINC000082399243
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 1.388 |
| LogS | -1.531 | LogD | 1.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.11 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.978 | Caco-2 | -4.665 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.884 | PPB | 44.67 |
| VD | 2.3 | Fu | 0.504 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.889 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.722 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.441 | CYP2C9 inhibitor | 0.106 |
| CYP2C9 substrate | 0.319 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.637 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.151 | CYP3A4 substrate | 0.543 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.276 | CL | 10.618 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.362 |
| FDAMDD | 0.733 | Skin Sensitization | 0.222 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.14 | IGC50 | 3.27 |
| LC50FM | 3.89 | LC50DM | 4.361 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.005 | NR-Aromatase | 0.111 |
| NR-ER | 0.192 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.439 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.045 |
| SR-MMP | 0.009 | SR-p53 | 0.135 |
Similar covalent drugs
No similar covalent drugs found for this compound.