Compound information
- Natural Products
- ZC3039041
- Molecular Formula
- C22H16O2
- Molecular Weight
- 312.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-(1-naphthylmethoxy)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C22H16O2/c23-14-21-20-11-4-2-7-17(20)12-13-22(21)24-15-18-9-5-8-16-6-1-3-10-19(16)18/h1-14H,15H2
- InChI Key
- AHOLVTKVUYFTMB-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2cccc3ccccc23)ccc2ccccc12
- Source
- ZINC000001136860
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| 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 | 5.142 |
| LogS | -6.468 | LogD | 4.642 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.041 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.868 | Caco-2 | -4.758 |
| MDCK | -4.833 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.115 | PPB | 99.059 |
| VD | 1.535 | Fu | 1.744 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.761 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.861 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.766 |
| CYP3A4 inhibitor | 0.212 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.273 | CL | 8.179 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.278 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.183 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.227 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.643 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.3 | IGC50 | 5.121 |
| LC50FM | 5.156 | LC50DM | 5.883 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.822 |
| NR-AhR | 0.903 | NR-Aromatase | 0.462 |
| NR-ER | 0.782 | NR-ER-LBD | 0.743 |
| NR-PPAR-gamma | 0.938 | SR-ARE | 0.692 |
| SR-ATAD5 | 0.83 | SR-HSE | 0.866 |
| SR-MMP | 0.888 | SR-p53 | 0.938 |
Similar covalent drugs
No similar covalent drugs found for this compound.