Inhibitor information
- Natural Products
- NACP100200
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.110338296 g/mol
- Structure
-
- IUPAC Name
- 2-(6-hydroxy-3,4-dimethoxy-2-methyl-phenyl)-5-methoxy-3-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C17H18O6/c1-8-14(10(18)6-12(21-3)16(8)20)15-9(2)17(23-5)13(22-4)7-11(15)19/h6-7,19H,1-5H3
- InChI Key
- PAWIDFOBWAGENE-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1C=2C(O)=CC(OC)=C(OC)C2C)C
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0461383
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.06 | LogP | 2.111 |
| LogS | -4.761 | LogD | 2.665 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.439 | Pgp substrate | 0.012 |
| HIA | 0.965 | F20 % | 0.005 |
| F30 % | 0.003 | Caco-2 | -5.258 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.114 | PPB | 90.331 |
| VD | 1.434 | Fu | 1.313 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.387 |
| CYP2A6 substrate | 0.348 | CYP2B6 substrate | 0.468 |
| CYP2C19 inhibitor | 0.834 | CYP2C19 substrate | 0.645 |
| CYP2C8 substrate | 0.48 | CYP2C9 inhibitor | 0.708 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.458 |
| CYP2D6 substrate | 0.097 | CYP2E1 substrate | 0.286 |
| CYP3A4 inhibitor | 0.941 | CYP3A4 substrate | 0.293 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.715 | CL | 10.088 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.131 | Hepatotoxicity | 0.612 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.889 |
| FDAMDD | 0.35 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.44 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.427 | Respiratory Toxicity | 0.931 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.84 | IGC50 | 4.614 |
| LC50FM | 5.768 | LC50DM | 6.616 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.615 |
| NR-AhR | 0.467 | NR-Aromatase | 0.672 |
| NR-ER | 0.295 | NR-ER-LBD | 0.585 |
| NR-PPAR-gamma | 0.815 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.479 |
| SR-MMP | 0.977 | SR-p53 | 0.921 |