Compound information
- Natural Products
- ZC183195
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.06299418 g/mol
- Structure
-
- IUPAC Name
- 2,6-dimethoxybenzaldehyde
- InChI
- InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3
- InChI Key
- WXSGQHKHUYTJNB-UHFFFAOYSA-N
- SMILES
- COc1cccc(OC)c1C=O
- Source
- ZINC000000159701
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 Å2 | LogP | 1.534 |
| LogS | -1.592 | LogD | 1.386 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.01 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.97 | Caco-2 | -4.33 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.467 | PPB | 76.966 |
| VD | 0.876 | Fu | 0.903 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.747 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.147 |
| CYP2C9 substrate | 0.842 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.755 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.244 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.892 | CL | 7.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.098 | Hepatotoxicity | 0.068 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.04 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.299 | Eye Corrosion | 0.945 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.845 | IGC50 | 2.923 |
| LC50FM | 4.074 | LC50DM | 4.098 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.008 | NR-Aromatase | 0.079 |
| NR-ER | 0.209 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.041 |
| SR-ATAD5 | 0.637 | SR-HSE | 0.07 |
| SR-MMP | 0.024 | SR-p53 | 0.53 |
Similar covalent drugs
No similar covalent drugs found for this compound.