Compound information
- Natural Products
- ZC2090165
- Molecular Formula
- C17H16O2
- Molecular Weight
- 252.115029752 g/mol
- Structure
-
- IUPAC Name
- 1-(4-phenylphenyl)pentane-1,4-dione
- InChI
- InChI=1S/C17H16O2/c1-13(18)7-12-17(19)16-10-8-15(9-11-16)14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3
- InChI Key
- MPHQUZXOSKQCTN-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
- Source
- ZINC000036303650
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| 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 | 2.995 |
| LogS | -4.137 | LogD | 3.14 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.376 | Pgp substrate | 0.934 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.931 | Caco-2 | -4.293 |
| MDCK | -4.165 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.465 | PPB | 73.208 |
| VD | 1.42 | Fu | 1.518 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.37 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.696 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.923 |
| CYP2C9 substrate | 0.117 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.407 | CYP2E1 substrate | 0.156 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.559 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.598 | CL | 4.948 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.794 |
| Mutagenicity | 0.076 | Rat Oral Acute Toxicity | 0.123 |
| FDAMDD | 0.32 | Skin Sensitization | 0.023 |
| Carcinogenicity | 0.315 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.62 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.425 | IGC50 | 4.107 |
| LC50FM | 4.96 | LC50DM | 4.368 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.581 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.475 | NR-Aromatase | 0.033 |
| NR-ER | 0.872 | NR-ER-LBD | 0.575 |
| NR-PPAR-gamma | 0.82 | SR-ARE | 0.445 |
| SR-ATAD5 | 0.743 | SR-HSE | 0.134 |
| SR-MMP | 0.134 | SR-p53 | 0.265 |
Similar covalent drugs
No similar covalent drugs found for this compound.