Compound information
- Natural Products
- ZC733817
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- naphthalene-1,8-dicarbaldehyde
- InChI
- InChI=1S/C12H8O2/c13-7-10-5-1-3-9-4-2-6-11(8-14)12(9)10/h1-8H
- InChI Key
- PYHRFGZORIHOMQ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2cccc(C=O)c12
- Source
- ZINC000039433795
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 | 2.57 |
| LogS | -3.097 | LogD | 2.141 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.962 | Caco-2 | -4.465 |
| MDCK | -4.467 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 70.807 |
| VD | 1.49 | Fu | 1.182 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.786 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.379 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.405 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.109 | CYP3A4 substrate | 0.387 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.715 | CL | 5.927 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.728 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.562 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.503 | Skin Sensitization | 0.952 |
| Carcinogenicity | 0.93 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.412 | IGC50 | 4.01 |
| LC50FM | 5.245 | LC50DM | 5.541 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.225 | NR-AR-LBD | 0.844 |
| NR-AhR | 0.251 | NR-Aromatase | 0.051 |
| NR-ER | 0.629 | NR-ER-LBD | 0.505 |
| NR-PPAR-gamma | 0.939 | SR-ARE | 0.472 |
| SR-ATAD5 | 0.801 | SR-HSE | 0.242 |
| SR-MMP | 0.917 | SR-p53 | 0.902 |
Similar covalent drugs
No similar covalent drugs found for this compound.