Compound information
- Natural Products
- ZC1066228
- Molecular Formula
- C11H7FO
- Molecular Weight
- 174.048093064 g/mol
- Structure
-
- IUPAC Name
- 7-fluoronaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7FO/c12-10-5-4-8-2-1-3-9(7-13)11(8)6-10/h1-7H
- InChI Key
- KVCGYEULFRLZTJ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2ccc(F)cc12
- Source
- ZINC000039393250
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.099 |
| LogS | -3.467 | LogD | 2.878 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.559 |
| MDCK | -4.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 71.377 |
| VD | 2.121 | Fu | 1.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.896 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.536 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.234 |
| CYP2C9 substrate | 0.854 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.863 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.623 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.251 | CL | 8.657 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.326 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.214 | Skin Sensitization | 0.628 |
| Carcinogenicity | 0.981 | Eye Corrosion | 0.929 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.755 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.312 | IGC50 | 3.613 |
| LC50FM | 4.836 | LC50DM | 5.59 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.543 |
| NR-AhR | 0.484 | NR-Aromatase | 0.041 |
| NR-ER | 0.63 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.903 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.695 | SR-HSE | 0.226 |
| SR-MMP | 0.601 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.