Compound information
- Natural Products
- ZC723243
- Molecular Formula
- C9H4F3NO
- Molecular Weight
- 199.024498408 g/mol
- Structure
-
- IUPAC Name
- 3-formyl-5-(trifluoromethyl)benzonitrile
- InChI
- InChI=1S/C9H4F3NO/c10-9(11,12)8-2-6(4-13)1-7(3-8)5-14/h1-3,5H
- InChI Key
- MSXKEYLXULZEBC-UHFFFAOYSA-N
- SMILES
- N#Cc1cc(C=O)cc(C(F)(F)F)c1
- Source
- ZINC000095764438
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.33 |
| LogS | -3.138 | LogD | 2.506 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.208 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.984 |
| F30 % | 0.975 | Caco-2 | -4.523 |
| MDCK | -4.822 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.465 | PPB | 76.755 |
| VD | 2.282 | Fu | 0.912 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.479 |
| CYP2C19 inhibitor | 0.62 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.456 | CYP2C9 inhibitor | 0.19 |
| CYP2C9 substrate | 0.279 | CYP2D6 inhibitor | 0.221 |
| CYP2D6 substrate | 0.339 | CYP2E1 substrate | 0.695 |
| CYP3A4 inhibitor | 0.196 | CYP3A4 substrate | 0.807 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 9.079 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.18 |
| FDAMDD | 0.951 | Skin Sensitization | 0.123 |
| Carcinogenicity | 0.019 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.489 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.428 | IGC50 | 3.728 |
| LC50FM | 4.536 | LC50DM | 5.746 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.53 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.007 | NR-Aromatase | 0.137 |
| NR-ER | 0.267 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.697 | SR-ARE | 0.014 |
| SR-ATAD5 | 0.479 | SR-HSE | 0.047 |
| SR-MMP | 0.016 | SR-p53 | 0.701 |
Similar covalent drugs
No similar covalent drugs found for this compound.