Compound information
- Natural Products
- ZC733682
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 5-hydroxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-8-3-1-5-10-9(8)4-2-6-11(10)13/h1-7,13H
- InChI Key
- CPXIBWAVNCSOPW-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2c(O)cccc12
- Source
- ZINC000071256857
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.352 |
| LogS | -2.83 | LogD | 2.308 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.027 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.909 | Caco-2 | -4.571 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.063 | PPB | 80.212 |
| VD | 1.544 | Fu | 1.459 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.55 | CYP2C19 substrate | 0.617 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.657 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.576 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.436 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.882 | CL | 11.682 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.613 |
| Mutagenicity | 0.083 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.131 | Skin Sensitization | 0.15 |
| Carcinogenicity | 0.956 | Eye Corrosion | 0.678 |
| Eye Irritation | 0.995 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.902 | IGC50 | 3.786 |
| LC50FM | 4.942 | LC50DM | 5.044 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.721 |
| NR-AhR | 0.89 | NR-Aromatase | 0.057 |
| NR-ER | 0.724 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.922 | SR-ARE | 0.725 |
| SR-ATAD5 | 0.767 | SR-HSE | 0.805 |
| SR-MMP | 0.958 | SR-p53 | 0.851 |
Similar covalent drugs
No similar covalent drugs found for this compound.