Compound information
- Natural Products
- ZC2123372
- Molecular Formula
- C17H13ClO3
- Molecular Weight
- 300.055321956 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-5-phenyl-pentane-1,3,5-trione
- InChI
- InChI=1S/C17H13ClO3/c18-14-8-6-13(7-9-14)17(21)11-15(19)10-16(20)12-4-2-1-3-5-12/h1-9H,10-11H2
- InChI Key
- HHIALBZHOOYCLT-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)c1ccccc1)CC(=O)c1ccc(Cl)cc1
- Source
- ZINC000100629252
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 2.958 |
| LogS | -5.208 | LogD | 2.557 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.019 |
| HIA | 0.982 | F20 % | 0.99 |
| F30 % | 0.882 | Caco-2 | -4.468 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 35.284 |
| VD | 1.123 | Fu | 1.436 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.612 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.946 |
| CYP2C8 substrate | 0.85 | CYP2C9 inhibitor | 0.94 |
| CYP2C9 substrate | 0.341 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.679 | CYP2E1 substrate | 0.202 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.721 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.947 | CL | 5.419 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.959 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.894 |
| FDAMDD | 0.227 | Skin Sensitization | 0.071 |
| Carcinogenicity | 0.62 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.371 | Respiratory Toxicity | 0.214 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.544 | IGC50 | 4.511 |
| LC50FM | 5.627 | LC50DM | 4.95 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.319 | NR-AR-LBD | 0.727 |
| NR-AhR | 0.674 | NR-Aromatase | 0.052 |
| NR-ER | 0.771 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.861 | SR-ARE | 0.285 |
| SR-ATAD5 | 0.734 | SR-HSE | 0.16 |
| SR-MMP | 0.624 | SR-p53 | 0.317 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.