Compound information
- Natural Products
- ZC769509
- Molecular Formula
- C9H7F3O2
- Molecular Weight
- 204.039814124 g/mol
- Structure
-
- IUPAC Name
- 3-(hydroxymethyl)-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C9H7F3O2/c10-9(11,12)8-2-6(4-13)1-7(3-8)5-14/h1-4,14H,5H2
- InChI Key
- SIJCDOCNLXQVLZ-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(CO)cc(C(F)(F)F)c1
- Source
- ZINC000694942821
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.971 |
| LogS | -2.378 | LogD | 2.318 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.183 | Pgp substrate | 0.006 |
| HIA | 0.96 | F20 % | 0.959 |
| F30 % | 0.964 | Caco-2 | -4.881 |
| MDCK | -4.829 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.595 | PPB | 62.499 |
| VD | 2.184 | Fu | 0.413 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.556 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.48 |
| CYP2C19 inhibitor | 0.322 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.403 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.061 | CYP2D6 inhibitor | 0.267 |
| CYP2D6 substrate | 0.212 | CYP2E1 substrate | 0.463 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.739 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.373 | CL | 9.068 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.118 | Hepatotoxicity | 0.895 |
| Mutagenicity | 0.099 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.791 | Skin Sensitization | 0.137 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.967 |
| Eye Irritation | 0.914 | Respiratory Toxicity | 0.183 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.003 | IGC50 | 3.417 |
| LC50FM | 3.863 | LC50DM | 4.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.005 | NR-Aromatase | 0.05 |
| NR-ER | 0.26 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.047 |
| SR-MMP | 0.011 | SR-p53 | 0.092 |
Similar covalent drugs
No similar covalent drugs found for this compound.