Compound information
- Natural Products
- ZC1334289
- Molecular Formula
- C12H13ClO2
- Molecular Weight
- 224.060407336 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)hexane-1,3-dione
- InChI
- InChI=1S/C12H13ClO2/c1-2-3-11(14)8-12(15)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
- InChI Key
- VCEMXPSYVCYQRL-UHFFFAOYSA-N
- SMILES
- CCCC(=O)CC(=O)c1ccc(Cl)cc1
- Source
- ZINC000042413600
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 | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.799 |
| LogS | -3.733 | LogD | 2.426 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.123 | Pgp substrate | 0.016 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.977 | Caco-2 | -4.444 |
| MDCK | -4.336 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 18.93 |
| VD | 1.529 | Fu | 0.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.929 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.612 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.697 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.394 |
| CYP2C9 substrate | 0.671 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.557 | CYP2E1 substrate | 0.193 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.512 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 7.746 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.456 |
| FDAMDD | 0.182 | Skin Sensitization | 0.332 |
| Carcinogenicity | 0.226 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.681 | Respiratory Toxicity | 0.145 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.058 | IGC50 | 3.921 |
| LC50FM | 4.632 | LC50DM | 3.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.38 |
| NR-AhR | 0.081 | NR-Aromatase | 0.035 |
| NR-ER | 0.506 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.734 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.089 |
| SR-MMP | 0.067 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.