Compound information
- Natural Products
- ZC1336121
- Molecular Formula
- C14H18O2
- Molecular Weight
- 218.130679816 g/mol
- Structure
-
- IUPAC Name
- 4,4-dimethyl-1-(p-tolyl)pentane-1,3-dione
- InChI
- InChI=1S/C14H18O2/c1-10-5-7-11(8-6-10)12(15)9-13(16)14(2,3)4/h5-8H,9H2,1-4H3
- InChI Key
- PNQSTXBEXQBZJA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CC(=O)C(C)(C)C)cc1
- Source
- ZINC000100623936
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 2.744 |
| LogS | -4.252 | LogD | 2.666 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.171 | Pgp substrate | 0.895 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.972 | Caco-2 | -4.457 |
| MDCK | -4.548 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 27.721 |
| VD | 1.792 | Fu | 0.462 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.832 | CYP1A2 substrate | 0.427 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.567 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.689 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.738 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.552 | CYP2E1 substrate | 0.521 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.674 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.883 | CL | 9.501 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.111 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.262 |
| FDAMDD | 0.161 | Skin Sensitization | 0.713 |
| Carcinogenicity | 0.212 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.962 | IGC50 | 4.054 |
| LC50FM | 5.243 | LC50DM | 4.905 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.03 | NR-Aromatase | 0.035 |
| NR-ER | 0.527 | NR-ER-LBD | 0.53 |
| NR-PPAR-gamma | 0.503 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.101 |
| SR-MMP | 0.876 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.