Compound information
- Natural Products
- ZC180349
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-2-methoxy-benzaldehyde
- InChI
- InChI=1S/C8H8O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-5,10H,1H3
- InChI Key
- GRIWJVSWLJHHEM-UHFFFAOYSA-N
- SMILES
- COc1c(O)cccc1C=O
- Source
- ZINC000012505037
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.171 |
| LogS | -1.16 | LogD | 0.941 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.45 |
| MDCK | -4.572 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.22 | PPB | 82.926 |
| VD | 0.807 | Fu | 0.862 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.787 | CYP1A2 substrate | 0.507 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.529 |
| CYP2C19 inhibitor | 0.188 | CYP2C19 substrate | 0.454 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.122 | CYP2E1 substrate | 0.849 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.042 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.944 | CL | 12.023 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.115 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.084 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.617 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.955 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.89 | IGC50 | 3.034 |
| LC50FM | 3.991 | LC50DM | 3.916 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.015 | NR-Aromatase | 0.052 |
| NR-ER | 0.426 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.592 | SR-ARE | 0.118 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.113 |
| SR-MMP | 0.224 | SR-p53 | 0.488 |
Similar covalent drugs
No similar covalent drugs found for this compound.