Compound information
- Natural Products
- ZC2830264
- Molecular Formula
- C14H7F6NO
- Molecular Weight
- 319.043183164 g/mol
- Structure
-
- IUPAC Name
- 5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
- InChI
- InChI=1S/C14H7F6NO/c15-13(16,17)11-2-9(3-12(4-11)14(18,19)20)10-1-8(7-22)5-21-6-10/h1-7H
- InChI Key
- HBWFTFSZMSBSGR-UHFFFAOYSA-N
- SMILES
- O=Cc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
- Source
- ZINC000035630028
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 29.96 Å2 | LogP | 3.871 |
| LogS | -3.568 | LogD | 3.787 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.221 | Pgp substrate | 0.024 |
| HIA | 0.971 | F20 % | 0.96 |
| F30 % | 0.959 | Caco-2 | -4.76 |
| MDCK | -5.122 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 95.604 |
| VD | 3.43 | Fu | 2.096 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.404 |
| CYP2C19 inhibitor | 0.483 | CYP2C19 substrate | 0.723 |
| CYP2C8 substrate | 0.277 | CYP2C9 inhibitor | 0.296 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.168 | CYP2E1 substrate | 0.724 |
| CYP3A4 inhibitor | 0.947 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.045 | CL | 11.105 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.321 |
| FDAMDD | 0.923 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.193 | Respiratory Toxicity | 0.682 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.644 | IGC50 | 4.745 |
| LC50FM | 5.523 | LC50DM | 7.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.041 | NR-Aromatase | 0.529 |
| NR-ER | 0.609 | NR-ER-LBD | 0.534 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.325 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.099 |
| SR-MMP | 0.311 | SR-p53 | 0.802 |
Similar covalent drugs
No similar covalent drugs found for this compound.