Compound information
- Natural Products
- ZC181818
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.036779432 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
- InChI Key
- RGHHSNMVTDWUBI-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)cc1
- Source
- ZINC000000156709
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | Ring Count | 1 |
| 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 | 0.988 |
| LogS | -1.244 | LogD | 0.947 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.88 | Caco-2 | -4.543 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 24.635 |
| VD | 1.298 | Fu | 0.112 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.127 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.542 |
| CYP2C19 inhibitor | 0.06 | CYP2C19 substrate | 0.462 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.068 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.222 | CYP2E1 substrate | 0.954 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.082 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 13.749 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.506 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.077 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.786 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.782 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.545 | IGC50 | 3.124 |
| LC50FM | 3.989 | LC50DM | 4.456 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.097 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.005 | NR-Aromatase | 0.045 |
| NR-ER | 0.834 | NR-ER-LBD | 0.748 |
| NR-PPAR-gamma | 0.44 | SR-ARE | 0.24 |
| SR-ATAD5 | 0.652 | SR-HSE | 0.098 |
| SR-MMP | 0.375 | SR-p53 | 0.53 |
Similar covalent drugs
No similar covalent drugs found for this compound.