Compound information
- Natural Products
- ZC1063221
- Molecular Formula
- C11H7FO
- Molecular Weight
- 174.048093064 g/mol
- Structure
-
- IUPAC Name
- 5-fluoronaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7FO/c12-11-6-2-4-9-8(7-13)3-1-5-10(9)11/h1-7H
- InChI Key
- JJFWJEXWKQDOJL-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2c(F)cccc12
- Source
- ZINC000016158727
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 | 3.118 |
| LogS | -3.269 | LogD | 2.807 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.008 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.964 | Caco-2 | -4.53 |
| MDCK | -4.523 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.929 | PPB | 74.397 |
| VD | 2.419 | Fu | 1.486 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.757 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.711 |
| CYP2C9 substrate | 0.142 | CYP2D6 inhibitor | 0.034 |
| CYP2D6 substrate | 0.858 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.827 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.304 | CL | 8.138 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.126 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.183 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.224 | Skin Sensitization | 0.635 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.862 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.383 | IGC50 | 3.603 |
| LC50FM | 4.849 | LC50DM | 5.559 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.571 |
| NR-AhR | 0.703 | NR-Aromatase | 0.04 |
| NR-ER | 0.59 | NR-ER-LBD | 0.482 |
| NR-PPAR-gamma | 0.887 | SR-ARE | 0.112 |
| SR-ATAD5 | 0.695 | SR-HSE | 0.325 |
| SR-MMP | 0.717 | SR-p53 | 0.811 |
Similar covalent drugs
No similar covalent drugs found for this compound.