Compound information
- Natural Products
- NACP100757
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.073558864 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(1-hydroxy-4-oxo-cyclohexa-2,5-dien-1-yl)acetate
- InChI
- InChI=1S/C10H12O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h3-6,13H,2,7H2,1H3
- InChI Key
- PCTPJULDTWCNKF-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(O)(C=C1)CC(=O)OCC
- CAS
- 60263-06-1
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Alcohols and polyols
- Source
- CNP0333432
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.6 Å2 | LogP | 0.353 |
| LogS | -0.376 | LogD | 0.583 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.924 | Pgp substrate | 0.0 |
| HIA | 0.951 | F20 % | 0.965 |
| F30 % | 0.812 | Caco-2 | -4.582 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 25.174 |
| VD | 0.661 | Fu | 0.185 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.389 |
| CYP2A6 substrate | 0.591 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.349 | CYP2C19 substrate | 0.567 |
| CYP2C8 substrate | 0.543 | CYP2C9 inhibitor | 0.083 |
| CYP2C9 substrate | 0.086 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.065 | CYP2E1 substrate | 0.143 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.174 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 5.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.178 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.253 |
| FDAMDD | 0.716 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.842 | Eye Corrosion | 0.102 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.82 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.177 | IGC50 | 2.727 |
| LC50FM | 3.68 | LC50DM | 5.534 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.534 |
| NR-AhR | 0.02 | NR-Aromatase | 0.122 |
| NR-ER | 0.218 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.79 |
| SR-MMP | 0.02 | SR-p53 | 0.49 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.