Compound information
- Natural Products
- ZC2419481
- Molecular Formula
- C18H14O2
- Molecular Weight
- 262.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-benzyloxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H14O2/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2
- InChI Key
- VEMDBXGFPCYWJJ-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2ccccc2)ccc2ccccc12
- Source
- ZINC000000151803
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.18 |
| LogS | -5.269 | LogD | 3.965 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.006 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.927 | Caco-2 | -4.584 |
| MDCK | -4.638 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.228 | PPB | 96.65 |
| VD | 1.163 | Fu | 1.494 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.826 |
| CYP2A6 substrate | 0.678 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.212 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 10.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.571 | Hepatotoxicity | 0.926 |
| Mutagenicity | 0.145 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.206 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.583 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.596 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.264 | IGC50 | 4.795 |
| LC50FM | 5.56 | LC50DM | 5.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.608 |
| NR-AhR | 0.843 | NR-Aromatase | 0.124 |
| NR-ER | 0.773 | NR-ER-LBD | 0.61 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.465 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.665 |
| SR-MMP | 0.867 | SR-p53 | 0.883 |
Similar covalent drugs
No similar covalent drugs found for this compound.