Compound information
- Natural Products
- NACP100330
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.099773612 g/mol
- Structure
-
- IUPAC Name
- 3,5-dimethoxy-2-(3-oxo-3-phenyl-propyl)-1,4-benzoquinone
- InChI
- InChI=1S/C17H16O5/c1-21-15-10-14(19)12(17(22-2)16(15)20)8-9-13(18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- InChI Key
- PBIGYJVEQGHDGC-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(OC)=C1CCC(=O)C=2C=CC=CC2
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0263720
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 69.67 Å2 | LogP | 1.651 |
| LogS | -3.069 | LogD | 2.817 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.76 | Pgp substrate | 0.105 |
| HIA | 0.96 | F20 % | 0.002 |
| F30 % | 0.0 | Caco-2 | -4.72 |
| MDCK | -4.283 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.719 | PPB | 77.406 |
| VD | 1.105 | Fu | 1.382 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.297 |
| CYP2A6 substrate | 0.291 | CYP2B6 substrate | 0.457 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.557 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.613 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.911 |
| CYP2D6 substrate | 0.121 | CYP2E1 substrate | 0.201 |
| CYP3A4 inhibitor | 0.874 | CYP3A4 substrate | 0.132 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 6.58 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.534 |
| Mutagenicity | 0.56 | Rat Oral Acute Toxicity | 0.281 |
| FDAMDD | 0.785 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.293 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.935 | Respiratory Toxicity | 0.591 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.057 | IGC50 | 4.146 |
| LC50FM | 5.202 | LC50DM | 4.836 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.238 | NR-AR-LBD | 0.465 |
| NR-AhR | 0.03 | NR-Aromatase | 0.081 |
| NR-ER | 0.624 | NR-ER-LBD | 0.498 |
| NR-PPAR-gamma | 0.785 | SR-ARE | 0.502 |
| SR-ATAD5 | 0.727 | SR-HSE | 0.377 |
| SR-MMP | 0.703 | SR-p53 | 0.907 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.