Compound information
- Natural Products
- ZC170783
- Molecular Formula
- C10H6O2
- Molecular Weight
- 158.036779432 g/mol
- Structure
-
- IUPAC Name
- naphthalene-2,6-dione
- InChI
- InChI=1S/C10H6O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6H
- InChI Key
- SLBHRPOLVUEFSG-UHFFFAOYSA-N
- SMILES
- O=C1C=CC2=CC(=O)C=CC2=C1
- Source
- ZINC000068568417
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.149 |
| LogS | -2.51 | LogD | 1.433 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.858 | Caco-2 | -4.592 |
| MDCK | -4.415 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 70.88 |
| VD | 0.876 | Fu | 0.931 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.449 |
| CYP2A6 substrate | 0.286 | CYP2B6 substrate | 0.348 |
| CYP2C19 inhibitor | 0.513 | CYP2C19 substrate | 0.418 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.827 |
| CYP2C9 substrate | 0.048 | CYP2D6 inhibitor | 0.69 |
| CYP2D6 substrate | 0.136 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.305 | CYP3A4 substrate | 0.021 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.849 | CL | 4.239 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.511 | Hepatotoxicity | 0.515 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.981 |
| FDAMDD | 0.93 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.695 | Eye Corrosion | 0.051 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.007 | IGC50 | 5.92 |
| LC50FM | 5.937 | LC50DM | 5.646 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.978 |
| NR-AhR | 0.688 | NR-Aromatase | 0.974 |
| NR-ER | 0.204 | NR-ER-LBD | 0.686 |
| NR-PPAR-gamma | 0.96 | SR-ARE | 0.969 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.962 |
| SR-MMP | 0.982 | SR-p53 | 0.956 |
Similar covalent drugs
No similar covalent drugs found for this compound.