Compound information
- Natural Products
- ZC732265
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- naphthalene-1,7-dicarbaldehyde
- InChI
- InChI=1S/C12H8O2/c13-7-9-4-5-10-2-1-3-11(8-14)12(10)6-9/h1-8H
- InChI Key
- OLSDXRNBPWAEDJ-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2cccc(C=O)c2c1
- Source
- ZINC000071256825
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.578 |
| LogS | -3.497 | LogD | 2.116 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.971 | Caco-2 | -4.552 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 56.648 |
| VD | 1.447 | Fu | 1.043 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.86 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.375 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.414 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.56 | CYP2E1 substrate | 0.911 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.553 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.599 | CL | 7.174 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.577 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.617 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.418 | Skin Sensitization | 0.501 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.831 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.883 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.379 | IGC50 | 3.972 |
| LC50FM | 5.216 | LC50DM | 5.353 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.728 |
| NR-AhR | 0.079 | NR-Aromatase | 0.048 |
| NR-ER | 0.693 | NR-ER-LBD | 0.537 |
| NR-PPAR-gamma | 0.917 | SR-ARE | 0.154 |
| SR-ATAD5 | 0.81 | SR-HSE | 0.231 |
| SR-MMP | 0.808 | SR-p53 | 0.886 |
Similar covalent drugs
No similar covalent drugs found for this compound.