Compound information
- Natural Products
- ZC749721
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.094294308 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)pentane-1,3-dione
- InChI
- InChI=1S/C12H14O3/c1-3-10(13)8-12(14)9-4-6-11(15-2)7-5-9/h4-7H,3,8H2,1-2H3
- InChI Key
- KLVOEDVKCPIDSW-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)c1ccc(OC)cc1
- Source
- ZINC000020375365
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.68 |
| LogS | -2.816 | LogD | 1.327 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.938 | Caco-2 | -4.399 |
| MDCK | -4.593 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 31.736 |
| VD | 0.971 | Fu | 0.215 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.883 | CYP1A2 substrate | 0.471 |
| CYP2A6 substrate | 0.588 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.399 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.653 | CYP2C9 inhibitor | 0.355 |
| CYP2C9 substrate | 0.155 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.704 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.17 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.938 | CL | 10.902 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.181 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.115 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.358 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.348 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.15 | IGC50 | 3.57 |
| LC50FM | 4.28 | LC50DM | 3.125 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.449 |
| NR-AhR | 0.2 | NR-Aromatase | 0.034 |
| NR-ER | 0.706 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.642 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.064 |
| SR-MMP | 0.063 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.