Compound information
- Natural Products
- ZC1091260
- Molecular Formula
- C13H16O2
- Molecular Weight
- 204.115029752 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-1-(p-tolyl)pentane-1,3-dione
- InChI
- InChI=1S/C13H16O2/c1-9(2)12(14)8-13(15)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
- InChI Key
- QQZJJERBTMOTDY-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CC(=O)C(C)C)cc1
- Source
- ZINC000104476938
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.631 |
| LogS | -3.381 | LogD | 2.069 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.241 | Pgp substrate | 0.051 |
| HIA | 0.974 | F20 % | 0.99 |
| F30 % | 0.972 | Caco-2 | -4.578 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 42.112 |
| VD | 1.364 | Fu | 0.867 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.45 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.455 |
| CYP2C9 substrate | 0.753 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.142 | CYP2E1 substrate | 0.248 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.666 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.912 | CL | 8.885 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.137 |
| FDAMDD | 0.02 | Skin Sensitization | 0.793 |
| Carcinogenicity | 0.423 | Eye Corrosion | 0.149 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.418 | IGC50 | 3.666 |
| LC50FM | 4.734 | LC50DM | 3.96 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.085 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.071 | NR-Aromatase | 0.033 |
| NR-ER | 0.46 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.533 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.064 |
| SR-MMP | 0.583 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.