Compound information
- Natural Products
- ZC3067753
- Molecular Formula
- C18H12Cl2O2
- Molecular Weight
- 330.021434984 g/mol
- Structure
-
- IUPAC Name
- 2-[(2,6-dichlorophenyl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H12Cl2O2/c19-16-6-3-7-17(20)15(16)11-22-18-9-8-12-4-1-2-5-13(12)14(18)10-21/h1-10H,11H2
- InChI Key
- NGDLRNIWKKTJMK-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2c(Cl)cccc2Cl)ccc2ccccc12
- Source
- ZINC000039964251
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 5.334 |
| LogS | -6.149 | LogD | 4.015 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.008 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.924 | Caco-2 | -4.765 |
| MDCK | -4.628 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 99.447 |
| VD | 2.587 | Fu | 1.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.819 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.782 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.986 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.238 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.746 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.194 | CL | 8.531 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.649 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.403 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.239 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.768 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.834 | Respiratory Toxicity | 0.898 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.808 | IGC50 | 5.199 |
| LC50FM | 5.759 | LC50DM | 6.643 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.339 | NR-AR-LBD | 0.737 |
| NR-AhR | 0.838 | NR-Aromatase | 0.705 |
| NR-ER | 0.735 | NR-ER-LBD | 0.712 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.591 |
| SR-ATAD5 | 0.819 | SR-HSE | 0.896 |
| SR-MMP | 0.912 | SR-p53 | 0.939 |
Similar covalent drugs
No similar covalent drugs found for this compound.