Compound information
- Natural Products
- NACP95106
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.05282342 g/mol
- Structure
-
- IUPAC Name
- 2,3,5-trimethoxy-1,4-benzoquinone
- InChI
- InChI=1S/C9H10O5/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4H,1-3H3
- InChI Key
- OIMLWOWVDNEGEN-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(OC)=C1OC
- CAS
- 3117-05-3
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0304201
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 61.83 Å2 | LogP | 0.183 |
| LogS | -2.625 | LogD | 1.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.512 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -5.015 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 73.669 |
| VD | 1.436 | Fu | 0.396 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.214 |
| CYP2A6 substrate | 0.379 | CYP2B6 substrate | 0.443 |
| CYP2C19 inhibitor | 0.738 | CYP2C19 substrate | 0.522 |
| CYP2C8 substrate | 0.565 | CYP2C9 inhibitor | 0.053 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.81 |
| CYP2D6 substrate | 0.104 | CYP2E1 substrate | 0.267 |
| CYP3A4 inhibitor | 0.892 | CYP3A4 substrate | 0.024 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 8.872 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.358 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.273 |
| FDAMDD | 0.212 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.769 | Eye Corrosion | 0.96 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.909 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.832 | IGC50 | 3.129 |
| LC50FM | 4.49 | LC50DM | 5.027 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.248 | NR-AR-LBD | 0.346 |
| NR-AhR | 0.002 | NR-Aromatase | 0.061 |
| NR-ER | 0.236 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.335 | SR-ARE | 0.029 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.124 |
| SR-MMP | 0.236 | SR-p53 | 0.776 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.