Compound information
- Natural Products
- NACP129019
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.0579088 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-3,6-dimethoxy-benzaldehyde
- InChI
- InChI=1S/C9H10O4/c1-12-7-3-4-8(13-2)9(11)6(7)5-10/h3-5,11H,1-2H3
- InChI Key
- TVMMXJBGOHHJBA-UHFFFAOYSA-N
- SMILES
- O=CC=1C(OC)=CC=C(OC)C1O
- CAS
- 64466-51-9
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0254222
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 | 55.76 Å2 | LogP | 1.331 |
| LogS | -1.858 | LogD | 1.195 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.009 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.974 | Caco-2 | -4.493 |
| MDCK | -4.688 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 90.813 |
| VD | 0.623 | Fu | 1.097 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.394 | CYP2C19 substrate | 0.615 |
| CYP2C8 substrate | 0.6 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.384 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.72 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.042 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 10.982 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.373 | Hepatotoxicity | 0.018 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.043 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.524 | Eye Corrosion | 0.592 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.962 | IGC50 | 3.315 |
| LC50FM | 4.112 | LC50DM | 5.171 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.571 |
| NR-AhR | 0.052 | NR-Aromatase | 0.092 |
| NR-ER | 0.436 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.875 | SR-ARE | 0.438 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.461 |
| SR-MMP | 0.203 | SR-p53 | 0.812 |
Similar covalent drugs
No similar covalent drugs found for this compound.