Compound information
- Natural Products
- ZC726597
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-7,13H
- InChI Key
- LORPDGZOLAPNHP-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c2ccccc12
- Source
- ZINC000001593851
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 | 2.303 |
| LogS | -2.877 | LogD | 2.285 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.04 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.913 | Caco-2 | -4.542 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 78.505 |
| VD | 1.627 | Fu | 1.431 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.5 | CYP2C19 substrate | 0.66 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.55 | CYP2E1 substrate | 0.87 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.693 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 12.11 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.046 | Hepatotoxicity | 0.353 |
| Mutagenicity | 0.129 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.131 | Skin Sensitization | 0.157 |
| Carcinogenicity | 0.971 | Eye Corrosion | 0.825 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.929 | IGC50 | 3.848 |
| LC50FM | 4.893 | LC50DM | 5.118 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.241 | NR-AR-LBD | 0.774 |
| NR-AhR | 0.93 | NR-Aromatase | 0.063 |
| NR-ER | 0.781 | NR-ER-LBD | 0.681 |
| NR-PPAR-gamma | 0.923 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.801 | SR-HSE | 0.869 |
| SR-MMP | 0.972 | SR-p53 | 0.868 |
Similar covalent drugs
No similar covalent drugs found for this compound.