Compound information
- Natural Products
- NACP124863
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.036779432 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
- InChI Key
- SMQUZDBALVYZAC-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=CC1O
- CAS
- 90-02-8
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0132365
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 | 1.657 |
| LogS | -1.365 | LogD | 1.075 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.945 | Caco-2 | -4.412 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.25 | PPB | 80.636 |
| VD | 0.893 | Fu | 0.755 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.104 | CYP1A2 substrate | 0.495 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.096 | CYP2C19 substrate | 0.487 |
| CYP2C8 substrate | 0.564 | CYP2C9 inhibitor | 0.055 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.17 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.125 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.926 | CL | 11.808 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.218 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.077 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.807 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.457 | IGC50 | 3.133 |
| LC50FM | 4.195 | LC50DM | 4.418 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.019 | NR-Aromatase | 0.049 |
| NR-ER | 0.545 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.777 | SR-ARE | 0.345 |
| SR-ATAD5 | 0.669 | SR-HSE | 0.21 |
| SR-MMP | 0.703 | SR-p53 | 0.383 |
Similar covalent drugs
No similar covalent drugs found for this compound.