Compound information
- Natural Products
- ZC762994
- Molecular Formula
- C12H12O3
- Molecular Weight
- 204.078644244 g/mol
- Structure
-
- IUPAC Name
- 2-methylene-4-oxo-4-(p-tolyl)butanoic acid
- InChI
- InChI=1S/C12H12O3/c1-8-3-5-10(6-4-8)11(13)7-9(2)12(14)15/h3-6H,2,7H2,1H3,(H,14,15)
- InChI Key
- SWFCMNDUPOTXGT-UHFFFAOYSA-N
- SMILES
- C=C(CC(=O)c1ccc(C)cc1)C(=O)O
- Source
- ZINC000006668742
Warheads
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.895 |
| LogS | -3.037 | LogD | 1.207 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.106 | Pgp substrate | 0.002 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.959 | Caco-2 | -4.909 |
| MDCK | -4.769 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 76.669 |
| VD | 0.255 | Fu | 0.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.489 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.502 |
| CYP2C19 inhibitor | 0.052 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.131 |
| CYP2C9 substrate | 0.648 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.187 | CYP2E1 substrate | 0.205 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.033 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.92 | CL | 2.992 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.31 |
| FDAMDD | 0.029 | Skin Sensitization | 0.094 |
| Carcinogenicity | 0.169 | Eye Corrosion | 0.078 |
| Eye Irritation | 0.904 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.354 | IGC50 | 2.488 |
| LC50FM | 4.457 | LC50DM | 3.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.157 | NR-Aromatase | 0.069 |
| NR-ER | 0.283 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.83 | SR-ARE | 0.795 |
| SR-ATAD5 | 0.573 | SR-HSE | 0.408 |
| SR-MMP | 0.053 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.