Compound information
- Natural Products
- ZC1626764
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.083729624 g/mol
- Structure
-
- IUPAC Name
- 2-allyloxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C14H12O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h2-8,10H,1,9H2
- InChI Key
- LWQBRUUHCKGAEN-UHFFFAOYSA-N
- SMILES
- C=CCOc1ccc2ccccc2c1C=O
- Source
- ZINC000002559822
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 3.446 |
| LogS | -3.725 | LogD | 3.117 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.407 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.628 | PPB | 52.758 |
| VD | 2.258 | Fu | 1.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.36 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.543 | CL | 12.629 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.838 | Hepatotoxicity | 0.904 |
| Mutagenicity | 0.222 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.159 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.652 | Eye Corrosion | 0.445 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.16 | IGC50 | 3.818 |
| LC50FM | 5.294 | LC50DM | 5.913 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.691 |
| NR-AhR | 0.907 | NR-Aromatase | 0.054 |
| NR-ER | 0.742 | NR-ER-LBD | 0.539 |
| NR-PPAR-gamma | 0.888 | SR-ARE | 0.367 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.672 |
| SR-MMP | 0.615 | SR-p53 | 0.876 |
Similar covalent drugs
No similar covalent drugs found for this compound.