Compound information
- Natural Products
- ZC732377
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.052429496 g/mol
- Structure
-
- IUPAC Name
- 7-hydroxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C11H8O2/c12-7-9-3-1-2-8-4-5-10(13)6-11(8)9/h1-7,13H
- InChI Key
- PYWINMBZRYZEBE-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc2ccc(O)cc12
- Source
- ZINC000034558614
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 | 2.396 |
| LogS | -2.68 | LogD | 2.455 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.006 |
| HIA | 0.963 | F20 % | 0.98 |
| F30 % | 0.931 | Caco-2 | -4.641 |
| MDCK | -4.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 52.639 |
| VD | 1.435 | Fu | 0.832 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.5 | CYP2C19 substrate | 0.573 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.291 |
| CYP2C9 substrate | 0.11 | CYP2D6 inhibitor | 0.288 |
| CYP2D6 substrate | 0.483 | CYP2E1 substrate | 0.911 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.149 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.936 | CL | 13.345 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.091 | Hepatotoxicity | 0.538 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.165 | Skin Sensitization | 0.089 |
| Carcinogenicity | 0.831 | Eye Corrosion | 0.821 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.669 | IGC50 | 3.734 |
| LC50FM | 4.788 | LC50DM | 5.081 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.285 | NR-AR-LBD | 0.68 |
| NR-AhR | 0.862 | NR-Aromatase | 0.043 |
| NR-ER | 0.845 | NR-ER-LBD | 0.773 |
| NR-PPAR-gamma | 0.906 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.792 | SR-HSE | 0.774 |
| SR-MMP | 0.969 | SR-p53 | 0.87 |
Similar covalent drugs
No similar covalent drugs found for this compound.