Inhibitor information
- Natural Products
- ZC100516
- Molecular Formula
- C13H7ClN2O3
- Molecular Weight
- 274.014519764 g/mol
- Structure
-
- IUPAC Name
- 5-[3-(2-chlorophenyl)-3-oxo-prop-1-ynyl]-1H-pyrimidine-2,4-dione
- InChI
- InChI=1S/C13H7ClN2O3/c14-10-4-2-1-3-9(10)11(17)6-5-8-7-15-13(19)16-12(8)18/h1-4,7H,(H2,15,16,18,19)
- InChI Key
- GZMIRCXQHWFEGW-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1c[nH]c(=O)[nH]c1=O)c1ccccc1Cl
- Source
- ZINC000001614329
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 82.79 | LogP | 1.782 |
| LogS | -3.824 | LogD | 2.17 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.854 | Pgp substrate | 0.015 |
| HIA | 0.627 | F20 % | 0.965 |
| F30 % | 0.169 | Caco-2 | -4.581 |
| MDCK | -4.324 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.802 | PPB | 93.664 |
| VD | 0.784 | Fu | 0.792 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.184 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.812 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.27 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.348 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.73 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.952 | CL | 8.698 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.664 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.656 |
| FDAMDD | 0.317 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.869 | Respiratory Toxicity | 0.751 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 4.845 |
| LC50FM | 4.732 | LC50DM | 5.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.505 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.039 | NR-Aromatase | 0.04 |
| NR-ER | 0.127 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.42 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.112 |
| SR-MMP | 0.146 | SR-p53 | 0.867 |