Compound information
- Natural Products
- ZC1063410
- Molecular Formula
- C9H7F3O
- Molecular Weight
- 188.044899504 g/mol
- Structure
-
- IUPAC Name
- 3-methyl-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C9H7F3O/c1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-5H,1H3
- InChI Key
- KFRRYUVXFZQWGS-UHFFFAOYSA-N
- SMILES
- Cc1cc(C=O)cc(C(F)(F)F)c1
- Source
- ZINC000077032107
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.094 |
| LogS | -3.145 | LogD | 3.33 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.322 | Pgp substrate | 0.004 |
| HIA | 0.967 | F20 % | 0.866 |
| F30 % | 0.967 | Caco-2 | -4.551 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.847 | PPB | 90.621 |
| VD | 2.672 | Fu | 0.901 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.953 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.46 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.432 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.316 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.338 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.126 | CYP3A4 substrate | 0.796 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.231 | CL | 10.211 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.718 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.293 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 3.869 |
| LC50FM | 4.622 | LC50DM | 5.524 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.007 | NR-Aromatase | 0.041 |
| NR-ER | 0.246 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.549 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.046 |
| SR-MMP | 0.007 | SR-p53 | 0.098 |
Similar covalent drugs
No similar covalent drugs found for this compound.