Compound information
- Natural Products
- ZC188535
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.073558864 g/mol
- Structure
-
- IUPAC Name
- 2,3,6-trimethoxybenzaldehyde
- InChI
- InChI=1S/C10H12O4/c1-12-8-4-5-9(13-2)10(14-3)7(8)6-11/h4-6H,1-3H3
- InChI Key
- APHLYZNGFCQHCT-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c(OC)c1C=O
- Source
- ZINC000004290812
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 44.76 Å2 | LogP | 1.293 |
| LogS | -1.654 | LogD | 1.237 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.012 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -4.332 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.153 | PPB | 74.796 |
| VD | 0.933 | Fu | 0.897 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.579 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.491 |
| CYP2C19 inhibitor | 0.469 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.288 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.609 | CYP2E1 substrate | 0.794 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.262 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.908 | CL | 5.028 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.183 | Hepatotoxicity | 0.055 |
| Mutagenicity | 0.15 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.033 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.212 | Eye Corrosion | 0.241 |
| Eye Irritation | 0.798 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.322 | IGC50 | 2.584 |
| LC50FM | 3.93 | LC50DM | 4.844 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.309 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.01 | NR-Aromatase | 0.374 |
| NR-ER | 0.156 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.097 |
| SR-ATAD5 | 0.648 | SR-HSE | 0.07 |
| SR-MMP | 0.02 | SR-p53 | 0.565 |
Similar covalent drugs
No similar covalent drugs found for this compound.