Compound information
- Natural Products
- ZC1326929
- Molecular Formula
- C8H4ClF3O
- Molecular Weight
- 207.990277088 g/mol
- Structure
-
- IUPAC Name
- 3-chloro-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H4ClF3O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-4H
- InChI Key
- NWSKKQLZBXTZTP-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(Cl)cc(C(F)(F)F)c1
- Source
- ZINC000002527768
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.34 |
| LogS | -3.296 | LogD | 3.395 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.186 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.987 |
| F30 % | 0.979 | Caco-2 | -4.535 |
| MDCK | -4.743 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.778 | PPB | 89.715 |
| VD | 3.123 | Fu | 1.367 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.458 |
| CYP2C19 inhibitor | 0.806 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.435 | CYP2C9 inhibitor | 0.191 |
| CYP2C9 substrate | 0.251 | CYP2D6 inhibitor | 0.184 |
| CYP2D6 substrate | 0.29 | CYP2E1 substrate | 0.484 |
| CYP3A4 inhibitor | 0.146 | CYP3A4 substrate | 0.83 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 9.87 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.036 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.683 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.957 | Respiratory Toxicity | 0.612 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.803 | IGC50 | 4.246 |
| LC50FM | 4.809 | LC50DM | 5.654 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.007 | NR-Aromatase | 0.051 |
| NR-ER | 0.265 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.682 | SR-ARE | 0.036 |
| SR-ATAD5 | 0.447 | SR-HSE | 0.048 |
| SR-MMP | 0.016 | SR-p53 | 0.436 |
Similar covalent drugs
No similar covalent drugs found for this compound.