Compound information
- Natural Products
- ZC375850
- Molecular Formula
- C16H20ClN3O2
- Molecular Weight
- 321.12440456 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxo-propyl]prop-2-enamide
- InChI
- InChI=1S/C16H20ClN3O2/c1-2-15(21)18-8-7-16(22)20-11-9-19(10-12-20)14-6-4-3-5-13(14)17/h2-6H,1,7-12H2,(H,18,21)
- InChI Key
- XWPJSUYAFCYOHE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCC(=O)N1CCN(c2ccccc2Cl)CC1
- Source
- ZINC000156642194
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 1.511 |
| LogS | -2.473 | LogD | 1.718 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.995 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.343 | Caco-2 | -5.121 |
| MDCK | -4.735 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 85.543 |
| VD | 1.082 | Fu | 0.664 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.067 | CYP1A2 substrate | 0.445 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.724 | CYP2C19 substrate | 0.596 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.306 |
| CYP2C9 substrate | 0.563 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.818 | CYP2E1 substrate | 0.252 |
| CYP3A4 inhibitor | 0.167 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.554 | CL | 4.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.172 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.07 | Rat Oral Acute Toxicity | 0.835 |
| FDAMDD | 0.576 | Skin Sensitization | 0.901 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.819 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.045 | IGC50 | 2.134 |
| LC50FM | -2.975 | LC50DM | -1.634 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.079 | NR-Aromatase | 0.022 |
| NR-ER | 0.303 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.201 | SR-ARE | 0.779 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.112 |
| SR-MMP | 0.01 | SR-p53 | 0.063 |
Similar covalent drugs
No similar covalent drugs found for this compound.