Compound information
- Natural Products
- ZC2419248
- Molecular Formula
- C18H13FO2
- Molecular Weight
- 280.089957876 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H13FO2/c19-15-8-5-13(6-9-15)12-21-18-10-7-14-3-1-2-4-16(14)17(18)11-20/h1-11H,12H2
- InChI Key
- JPEHUIDBDPYUHT-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12
- Source
- ZINC000000333937
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.298 |
| LogS | -5.32 | LogD | 4.08 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.012 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.682 |
| MDCK | -4.692 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.207 | PPB | 94.325 |
| VD | 1.381 | Fu | 1.621 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.937 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.557 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 10.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.7 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.324 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.222 | Skin Sensitization | 0.898 |
| Carcinogenicity | 0.853 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.474 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.706 | IGC50 | 4.453 |
| LC50FM | 5.317 | LC50DM | 6.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.601 |
| NR-AhR | 0.818 | NR-Aromatase | 0.24 |
| NR-ER | 0.736 | NR-ER-LBD | 0.608 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.506 |
| SR-ATAD5 | 0.781 | SR-HSE | 0.611 |
| SR-MMP | 0.861 | SR-p53 | 0.88 |
Similar covalent drugs
No similar covalent drugs found for this compound.