Compound information
- Natural Products
- ZC63925
- Molecular Formula
- C8H10ClN3O3
- Molecular Weight
- 231.04106886 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
- InChI
- InChI=1S/C8H10ClN3O3/c1-14-6-3-7(15-2)12-8(11-6)10-5(13)4-9/h3H,4H2,1-2H3,(H,10,11,12,13)
- InChI Key
- AGRYLYMACWBTSA-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)nc(NC(=O)CCl)n1
- Source
- ZINC000003268106
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.34 Å2 | LogP | 1.391 |
| LogS | -2.151 | LogD | 1.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.48 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.399 | Caco-2 | -4.359 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 87.134 |
| VD | 0.935 | Fu | 0.938 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.876 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.368 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.157 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.335 | CYP2E1 substrate | 0.152 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 9.536 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.082 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.1 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.745 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.54 | Respiratory Toxicity | 0.799 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.651 | IGC50 | 2.191 |
| LC50FM | 3.871 | LC50DM | 5.818 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.535 |
| NR-AhR | 0.742 | NR-Aromatase | 0.054 |
| NR-ER | 0.438 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.775 | SR-ARE | 0.968 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.476 |
| SR-MMP | 0.011 | SR-p53 | 0.913 |
Similar covalent drugs
No similar covalent drugs found for this compound.