Compound information
- Natural Products
- ZC1064482
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.099379688 g/mol
- Structure
-
- IUPAC Name
- 1-(p-tolyl)pentane-1,3-dione
- InChI
- InChI=1S/C12H14O2/c1-3-11(13)8-12(14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
- InChI Key
- RJIQGQQOKDQIBJ-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)c1ccc(C)cc1
- Source
- ZINC000020375788
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 2.03 |
| LogS | -2.986 | LogD | 1.535 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.006 |
| HIA | 0.974 | F20 % | 0.989 |
| F30 % | 0.945 | Caco-2 | -4.361 |
| MDCK | -4.529 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 21.092 |
| VD | 0.6 | Fu | 0.108 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.543 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.644 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.343 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.419 |
| CYP2C9 substrate | 0.133 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.649 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.32 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.912 | CL | 9.405 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.658 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.055 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.206 | Eye Corrosion | 0.064 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.366 | IGC50 | 3.581 |
| LC50FM | 4.313 | LC50DM | 3.238 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.097 | NR-AR-LBD | 0.386 |
| NR-AhR | 0.072 | NR-Aromatase | 0.032 |
| NR-ER | 0.447 | NR-ER-LBD | 0.258 |
| NR-PPAR-gamma | 0.66 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.063 |
| SR-MMP | 0.035 | SR-p53 | 0.022 |
Similar covalent drugs
No similar covalent drugs found for this compound.