Compound information
- Natural Products
- ZC2831353
- Molecular Formula
- C14H7F6NO
- Molecular Weight
- 319.043183164 g/mol
- Structure
-
- IUPAC Name
- 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
- InChI
- InChI=1S/C14H7F6NO/c15-13(16,17)10-3-9(4-11(5-10)14(18,19)20)12-2-1-8(7-22)6-21-12/h1-7H
- InChI Key
- SSGYGWNCKOBNHV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
- Source
- ZINC000002527575
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 | 3.866 |
| LogS | -4.219 | LogD | 3.939 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.161 | Pgp substrate | 0.013 |
| HIA | 0.97 | F20 % | 0.972 |
| F30 % | 0.957 | Caco-2 | -4.739 |
| MDCK | -5.0 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 95.84 |
| VD | 3.667 | Fu | 2.224 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.402 |
| CYP2C19 inhibitor | 0.496 | CYP2C19 substrate | 0.71 |
| CYP2C8 substrate | 0.278 | CYP2C9 inhibitor | 0.154 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.16 | CYP2E1 substrate | 0.659 |
| CYP3A4 inhibitor | 0.294 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.027 | CL | 10.45 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.092 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.193 | Rat Oral Acute Toxicity | 0.444 |
| FDAMDD | 0.862 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.031 |
| Eye Irritation | 0.399 | Respiratory Toxicity | 0.74 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.852 | IGC50 | 4.54 |
| LC50FM | 5.495 | LC50DM | 7.093 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.519 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.051 | NR-Aromatase | 0.264 |
| NR-ER | 0.703 | NR-ER-LBD | 0.609 |
| NR-PPAR-gamma | 0.917 | SR-ARE | 0.29 |
| SR-ATAD5 | 0.455 | SR-HSE | 0.125 |
| SR-MMP | 0.683 | SR-p53 | 0.821 |
Similar covalent drugs
No similar covalent drugs found for this compound.