Compound information
- Natural Products
- ZC1064627
- Molecular Formula
- C11H7FO
- Molecular Weight
- 174.048093064 g/mol
- Structure
-
- IUPAC Name
- 6-fluoronaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H7FO/c12-10-4-5-11-8(6-10)2-1-3-9(11)7-13/h1-7H
- InChI Key
- MUDITTXWRLVIFQ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2cc(F)ccc12
- Source
- ZINC000196631353
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 | 3.1 |
| LogS | -3.459 | LogD | 2.937 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.467 |
| MDCK | -4.507 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 71.811 |
| VD | 2.165 | Fu | 1.314 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.838 |
| CYP2A6 substrate | 0.924 | CYP2B6 substrate | 0.819 |
| CYP2C19 inhibitor | 0.736 | CYP2C19 substrate | 0.863 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.199 |
| CYP2C9 substrate | 0.935 | CYP2D6 inhibitor | 0.089 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.991 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.579 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.23 | CL | 8.559 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.181 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.437 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.219 | Skin Sensitization | 0.684 |
| Carcinogenicity | 0.979 | Eye Corrosion | 0.951 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.75 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.357 | IGC50 | 3.618 |
| LC50FM | 4.838 | LC50DM | 5.655 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.56 |
| NR-AhR | 0.577 | NR-Aromatase | 0.042 |
| NR-ER | 0.642 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.901 | SR-ARE | 0.137 |
| SR-ATAD5 | 0.704 | SR-HSE | 0.232 |
| SR-MMP | 0.699 | SR-p53 | 0.837 |
Similar covalent drugs
No similar covalent drugs found for this compound.