Compound information
- Natural Products
- ZC727575
- Molecular Formula
- C11H12O2
- Molecular Weight
- 176.083729624 g/mol
- Structure
-
- IUPAC Name
- 1-(p-tolyl)butane-1,3-dione
- InChI
- InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
- InChI Key
- QJRMUROMTUDYAH-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(C)cc1
- Source
- ZINC000100095795
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.613 |
| LogS | -2.598 | LogD | 1.413 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.018 |
| HIA | 0.975 | F20 % | 0.991 |
| F30 % | 0.972 | Caco-2 | -4.419 |
| MDCK | -4.477 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 46.764 |
| VD | 0.575 | Fu | 0.427 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.733 | CYP1A2 substrate | 0.5 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.575 |
| CYP2C19 inhibitor | 0.308 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.35 |
| CYP2C9 substrate | 0.562 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.564 | CYP2E1 substrate | 0.363 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.055 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 8.448 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.235 |
| FDAMDD | 0.054 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.35 | Eye Corrosion | 0.978 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 3.494 |
| LC50FM | 4.541 | LC50DM | 3.157 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.023 | NR-Aromatase | 0.035 |
| NR-ER | 0.315 | NR-ER-LBD | 0.247 |
| NR-PPAR-gamma | 0.337 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.053 |
| SR-MMP | 0.012 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.