Compound information
- Natural Products
- ZC1470289
- Molecular Formula
- C18H19ClN4O
- Molecular Weight
- 342.124738908 g/mol
- Structure
-
- IUPAC Name
- [4-(3-chlorophenyl)piperazin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
- InChI
- InChI=1S/C18H19ClN4O/c19-15-2-1-3-16(10-15)22-6-8-23(9-7-22)18(24)14-11-20-17(21-12-14)13-4-5-13/h1-3,10-13H,4-9H2
- InChI Key
- MZUNIMFJSVIKNT-UHFFFAOYSA-N
- SMILES
- O=C(c1cnc(C2CC2)nc1)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000222598727
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 2.518 |
| LogS | -3.79 | LogD | 2.762 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.821 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.758 |
| MDCK | -5.004 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 93.611 |
| VD | 1.526 | Fu | 1.174 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.174 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.311 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.87 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.855 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.097 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.161 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.363 | CL | 2.11 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.897 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.847 |
| FDAMDD | 0.813 | Skin Sensitization | 0.69 |
| Carcinogenicity | 0.341 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.463 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.923 | IGC50 | 3.293 |
| LC50FM | -11.612 | LC50DM | -4.797 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.469 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.536 | NR-Aromatase | 0.027 |
| NR-ER | 0.494 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.216 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.695 | SR-HSE | 0.408 |
| SR-MMP | 0.011 | SR-p53 | 0.356 |
Similar covalent drugs
No similar covalent drugs found for this compound.