Compound information
- Natural Products
- ZC769839
- Molecular Formula
- C14H16O4
- Molecular Weight
- 248.104858992 g/mol
- Structure
-
- IUPAC Name
- 4,7-dioxo-7-(p-tolyl)heptanoic acid
- InChI
- InChI=1S/C14H16O4/c1-10-2-4-11(5-3-10)13(16)8-6-12(15)7-9-14(17)18/h2-5H,6-9H2,1H3,(H,17,18)
- InChI Key
- QTHAVLUZTVMQOZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)CCC(=O)CCC(=O)O)cc1
- Source
- ZINC000002508656
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 1.354 |
| LogS | -2.624 | LogD | 0.356 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.012 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.977 | Caco-2 | -4.655 |
| MDCK | -4.409 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.79 | PPB | 23.424 |
| VD | 0.315 | Fu | 0.433 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.312 |
| CYP2A6 substrate | 0.293 | CYP2B6 substrate | 0.42 |
| CYP2C19 inhibitor | 0.221 | CYP2C19 substrate | 0.454 |
| CYP2C8 substrate | 0.543 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.284 | CYP2E1 substrate | 0.198 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.083 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.927 | CL | 1.916 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.228 |
| Mutagenicity | 0.238 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.178 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.565 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.203 | IGC50 | 2.507 |
| LC50FM | 3.4 | LC50DM | 3.897 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.01 | NR-Aromatase | 0.037 |
| NR-ER | 0.33 | NR-ER-LBD | 0.237 |
| NR-PPAR-gamma | 0.75 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.05 |
| SR-MMP | 0.011 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.