Compound information
- Natural Products
- ZC1070315
- Molecular Formula
- C11H11ClO2
- Molecular Weight
- 210.044757272 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)pentane-1,4-dione
- InChI
- InChI=1S/C11H11ClO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6H,2,7H2,1H3
- InChI Key
- PACHJCBUIAZMEA-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(=O)c1ccc(Cl)cc1
- Source
- ZINC000005383009
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.886 |
| LogS | -3.001 | LogD | 2.292 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.623 | Pgp substrate | 0.012 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.941 | Caco-2 | -4.329 |
| MDCK | -4.179 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 41.614 |
| VD | 1.42 | Fu | 1.05 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.423 |
| CYP2A6 substrate | 0.435 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.593 | CYP2C19 substrate | 0.733 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.226 |
| CYP2C9 substrate | 0.496 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.279 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.18 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.75 | CL | 5.204 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.153 |
| FDAMDD | 0.202 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.118 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.864 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.242 | IGC50 | 3.426 |
| LC50FM | 3.995 | LC50DM | 3.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.014 | NR-Aromatase | 0.033 |
| NR-ER | 0.423 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.395 | SR-ARE | 0.093 |
| SR-ATAD5 | 0.436 | SR-HSE | 0.073 |
| SR-MMP | 0.01 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.