Compound information
- Natural Products
- ZC1066051
- Molecular Formula
- C11H7FO
- Molecular Weight
- 174.048093064 g/mol
- Structure
-
- IUPAC Name
- 2-fluoronaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7FO/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-13/h1-7H
- InChI Key
- YFQUMJGYGHQFBV-UHFFFAOYSA-N
- SMILES
- O=Cc1c(F)ccc2ccccc12
- Source
- ZINC000039393251
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 | 3.061 |
| LogS | -3.391 | LogD | 2.649 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -4.549 |
| MDCK | -4.474 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 80.497 |
| VD | 2.318 | Fu | 1.537 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.661 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.721 |
| CYP2C9 substrate | 0.534 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.812 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.918 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.324 | CL | 8.312 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.205 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.196 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.196 | Skin Sensitization | 0.766 |
| Carcinogenicity | 0.978 | Eye Corrosion | 0.965 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.77 | IGC50 | 3.607 |
| LC50FM | 4.854 | LC50DM | 5.418 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.611 |
| NR-AhR | 0.612 | NR-Aromatase | 0.04 |
| NR-ER | 0.602 | NR-ER-LBD | 0.504 |
| NR-PPAR-gamma | 0.902 | SR-ARE | 0.086 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.273 |
| SR-MMP | 0.305 | SR-p53 | 0.83 |
Similar covalent drugs
No similar covalent drugs found for this compound.