Compound information
- Natural Products
- ZC1076595
- Molecular Formula
- C16H10O2
- Molecular Weight
- 234.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-(2-naphthyl)-1,4-benzoquinone
- InChI
- InChI=1S/C16H10O2/c17-14-7-8-16(18)15(10-14)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H
- InChI Key
- MSCCYTHLPNDBAJ-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc3ccccc3c2)=C1
- Source
- ZINC000001718628
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.03 |
| LogS | -4.688 | LogD | 3.368 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.244 | Pgp substrate | 0.009 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.821 | Caco-2 | -4.671 |
| MDCK | -4.426 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.854 | PPB | 79.058 |
| VD | 0.631 | Fu | 1.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.415 | CYP2C19 substrate | 0.668 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.809 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.24 |
| CYP2D6 substrate | 0.118 | CYP2E1 substrate | 0.505 |
| CYP3A4 inhibitor | 0.137 | CYP3A4 substrate | 0.462 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.714 | CL | 4.442 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.14 | Hepatotoxicity | 0.252 |
| Mutagenicity | 0.091 | Rat Oral Acute Toxicity | 0.723 |
| FDAMDD | 0.805 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.543 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.112 | IGC50 | 5.538 |
| LC50FM | 6.646 | LC50DM | 6.181 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.225 | NR-AR-LBD | 0.66 |
| NR-AhR | 0.659 | NR-Aromatase | 0.843 |
| NR-ER | 0.719 | NR-ER-LBD | 0.659 |
| NR-PPAR-gamma | 0.919 | SR-ARE | 0.961 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.895 |
| SR-MMP | 0.986 | SR-p53 | 0.904 |
Similar covalent drugs
No similar covalent drugs found for this compound.