Compound information
- Natural Products
- ZC1334351
- Molecular Formula
- C12H13ClO2
- Molecular Weight
- 224.060407336 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-4-methyl-pentane-1,3-dione
- InChI
- InChI=1S/C12H13ClO2/c1-8(2)11(14)7-12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
- InChI Key
- QDUGEEIPRACJDP-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)CC(=O)c1ccc(Cl)cc1
- Source
- ZINC000049819869
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 2.838 |
| LogS | -3.465 | LogD | 2.375 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.161 | Pgp substrate | 0.019 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.975 | Caco-2 | -4.638 |
| MDCK | -4.551 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 45.584 |
| VD | 1.705 | Fu | 1.26 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.46 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.803 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.463 |
| CYP2C9 substrate | 0.908 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.134 | CYP2E1 substrate | 0.256 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.826 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.9 | CL | 8.036 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.534 |
| FDAMDD | 0.042 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.495 | Eye Corrosion | 0.022 |
| Eye Irritation | 0.79 | Respiratory Toxicity | 0.057 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.506 | IGC50 | 3.775 |
| LC50FM | 4.789 | LC50DM | 4.565 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.108 | NR-Aromatase | 0.036 |
| NR-ER | 0.486 | NR-ER-LBD | 0.419 |
| NR-PPAR-gamma | 0.628 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.453 | SR-HSE | 0.085 |
| SR-MMP | 0.749 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.