Compound information
- Natural Products
- ZC181643
- Molecular Formula
- C9H11NO3
- Molecular Weight
- 181.073893212 g/mol
- Structure
-
- IUPAC Name
- 2-amino-3,6-dimethoxy-benzaldehyde
- InChI
- InChI=1S/C9H11NO3/c1-12-7-3-4-8(13-2)9(10)6(7)5-11/h3-5H,10H2,1-2H3
- InChI Key
- QKEMEAAMUKZVAR-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c(C=O)c1N
- Source
- ZINC000001402272
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.55 Å2 | LogP | 1.18 |
| LogS | -1.506 | LogD | 1.184 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.075 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.977 | Caco-2 | -4.427 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 77.855 |
| VD | 1.341 | Fu | 0.778 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.55 |
| CYP2C19 inhibitor | 0.544 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 0.312 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.369 | CYP2E1 substrate | 0.819 |
| CYP3A4 inhibitor | 0.341 | CYP3A4 substrate | 0.044 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.767 | CL | 7.314 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.481 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.041 | Skin Sensitization | 0.872 |
| Carcinogenicity | 0.859 | Eye Corrosion | 0.852 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 3.467 |
| LC50FM | 3.766 | LC50DM | 5.058 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.761 | NR-Aromatase | 0.143 |
| NR-ER | 0.316 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.486 | SR-ARE | 0.177 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.12 |
| SR-MMP | 0.124 | SR-p53 | 0.742 |
Similar covalent drugs
No similar covalent drugs found for this compound.