Compound information
- Natural Products
- ZC1090863
- Molecular Formula
- C13H16O2
- Molecular Weight
- 204.115029752 g/mol
- Structure
-
- IUPAC Name
- 1-(p-tolyl)hexane-1,3-dione
- InChI
- InChI=1S/C13H16O2/c1-3-4-12(14)9-13(15)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
- InChI Key
- VSRUMXKHHVKOEK-UHFFFAOYSA-N
- SMILES
- CCCC(=O)CC(=O)c1ccc(C)cc1
- Source
- ZINC000042413595
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.61 |
| LogS | -3.568 | LogD | 2.139 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.148 | Pgp substrate | 0.106 |
| HIA | 0.972 | F20 % | 0.99 |
| F30 % | 0.969 | Caco-2 | -4.4 |
| MDCK | -4.299 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 21.002 |
| VD | 0.828 | Fu | 0.225 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.334 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.519 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.547 |
| CYP2C9 substrate | 0.412 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.591 | CYP2E1 substrate | 0.199 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.274 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.898 | CL | 8.605 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.647 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.106 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.149 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.218 | IGC50 | 3.728 |
| LC50FM | 4.596 | LC50DM | 3.52 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.042 | NR-Aromatase | 0.032 |
| NR-ER | 0.442 | NR-ER-LBD | 0.257 |
| NR-PPAR-gamma | 0.679 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.069 |
| SR-MMP | 0.033 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.