Compound information
- Natural Products
- ZC170534
- Molecular Formula
- C9H7FO2
- Molecular Weight
- 166.043007684 g/mol
- Structure
-
- IUPAC Name
- 3-(4-fluorophenyl)-3-oxo-propanal
- InChI
- InChI=1S/C9H7FO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2
- InChI Key
- UXKFLSXOHXARBU-UHFFFAOYSA-N
- SMILES
- O=CCC(=O)c1ccc(F)cc1
- Source
- ZINC000088604398
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.18 |
| LogS | -2.325 | LogD | 0.972 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.284 | Pgp substrate | 0.002 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.977 | Caco-2 | -4.374 |
| MDCK | -4.428 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 38.346 |
| VD | 1.833 | Fu | 0.203 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.493 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.562 |
| CYP2C19 inhibitor | 0.227 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.763 | CYP2C9 inhibitor | 0.136 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.544 | CYP2E1 substrate | 0.474 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.081 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.736 | CL | 7.155 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.331 | Rat Oral Acute Toxicity | 0.254 |
| FDAMDD | 0.158 | Skin Sensitization | 0.854 |
| Carcinogenicity | 0.458 | Eye Corrosion | 0.779 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.149 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.614 | IGC50 | 3.53 |
| LC50FM | 4.263 | LC50DM | 4.178 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.284 |
| NR-AhR | 0.091 | NR-Aromatase | 0.041 |
| NR-ER | 0.563 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.656 | SR-ARE | 0.068 |
| SR-ATAD5 | 0.572 | SR-HSE | 0.07 |
| SR-MMP | 0.027 | SR-p53 | 0.199 |
Similar covalent drugs
No similar covalent drugs found for this compound.