Compound information
- Natural Products
- ZC2044436
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-(2-methylallyloxy)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H14O2/c1-11(2)10-17-15-8-7-12-5-3-4-6-13(12)14(15)9-16/h3-9H,1,10H2,2H3
- InChI Key
- GXDYMOAXZBWJHS-UHFFFAOYSA-N
- SMILES
- C=C(C)COc1ccc2ccccc2c1C=O
- Source
- ZINC000002554128
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| 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 | 3.995 |
| LogS | -4.553 | LogD | 3.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.013 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.974 | Caco-2 | -4.41 |
| MDCK | -4.741 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.649 | PPB | 63.424 |
| VD | 1.397 | Fu | 1.539 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.769 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 9.979 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.981 | Hepatotoxicity | 0.862 |
| Mutagenicity | 0.124 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.173 | Skin Sensitization | 0.916 |
| Carcinogenicity | 0.866 | Eye Corrosion | 0.071 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.199 | IGC50 | 4.214 |
| LC50FM | 5.517 | LC50DM | 6.012 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.614 |
| NR-AhR | 0.792 | NR-Aromatase | 0.044 |
| NR-ER | 0.649 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.879 | SR-ARE | 0.274 |
| SR-ATAD5 | 0.711 | SR-HSE | 0.647 |
| SR-MMP | 0.674 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.