Compound information
- Natural Products
- ZC260636
- Molecular Formula
- C14H10O4
- Molecular Weight
- 242.0579088 g/mol
- Structure
-
- IUPAC Name
- methyl 4-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoate
- InChI
- InChI=1S/C14H10O4/c1-18-14(17)10-4-2-9(3-5-10)12-8-11(15)6-7-13(12)16/h2-8H,1H3
- InChI Key
- FCMIGMVPLBUGMW-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000103690870
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.44 Å2 | LogP | 2.103 |
| LogS | -3.596 | LogD | 2.663 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.003 |
| HIA | 0.965 | F20 % | 0.937 |
| F30 % | 0.449 | Caco-2 | -4.846 |
| MDCK | -4.304 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 76.348 |
| VD | 0.854 | Fu | 1.205 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.424 |
| CYP2A6 substrate | 0.385 | CYP2B6 substrate | 0.507 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.611 |
| CYP2C8 substrate | 0.478 | CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.835 |
| CYP2D6 substrate | 0.117 | CYP2E1 substrate | 0.25 |
| CYP3A4 inhibitor | 0.165 | CYP3A4 substrate | 0.058 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.806 | CL | 5.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.19 | Hepatotoxicity | 0.162 |
| Mutagenicity | 0.406 | Rat Oral Acute Toxicity | 0.751 |
| FDAMDD | 0.81 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.449 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.872 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.034 | IGC50 | 5.21 |
| LC50FM | 6.223 | LC50DM | 5.724 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.243 | NR-AR-LBD | 0.59 |
| NR-AhR | 0.037 | NR-Aromatase | 0.518 |
| NR-ER | 0.666 | NR-ER-LBD | 0.664 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.934 |
| SR-ATAD5 | 0.714 | SR-HSE | 0.819 |
| SR-MMP | 0.975 | SR-p53 | 0.833 |
Similar covalent drugs
No similar covalent drugs found for this compound.