Compound information
- Natural Products
- ZC1656606
- Molecular Formula
- C10H6F6O
- Molecular Weight
- 256.032284132 g/mol
- Structure
-
- IUPAC Name
- 2-[3,5-bis(trifluoromethyl)phenyl]acetaldehyde
- InChI
- InChI=1S/C10H6F6O/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h2-5H,1H2
- InChI Key
- TXJWMEJYJVYJPT-UHFFFAOYSA-N
- SMILES
- O=CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000034050550
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.164 |
| LogS | -3.531 | LogD | 3.378 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.032 |
| HIA | 0.978 | F20 % | 0.984 |
| F30 % | 0.949 | Caco-2 | -4.467 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.219 | PPB | 88.59 |
| VD | 3.233 | Fu | 1.696 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.549 |
| CYP2A6 substrate | 0.722 | CYP2B6 substrate | 0.278 |
| CYP2C19 inhibitor | 0.274 | CYP2C19 substrate | 0.55 |
| CYP2C8 substrate | 0.154 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.18 |
| CYP2D6 substrate | 0.057 | CYP2E1 substrate | 0.419 |
| CYP3A4 inhibitor | 0.43 | CYP3A4 substrate | 0.922 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.065 | CL | 11.665 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.794 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.932 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.561 |
| Eye Irritation | 0.526 | Respiratory Toxicity | 0.631 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.754 | IGC50 | 4.471 |
| LC50FM | 5.146 | LC50DM | 7.549 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.351 | NR-AR-LBD | 0.345 |
| NR-AhR | 0.024 | NR-Aromatase | 0.117 |
| NR-ER | 0.396 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.056 |
| SR-MMP | 0.024 | SR-p53 | 0.582 |
Similar covalent drugs
No similar covalent drugs found for this compound.