Compound information
- Natural Products
- ZC321580
- Molecular Formula
- C14H19ClN2O
- Molecular Weight
- 266.118590908 g/mol
- Structure
-
- IUPAC Name
- (2R)-1-(4-benzylpiperazin-1-yl)-2-chloro-propan-1-one
- InChI
- InChI=1S/C14H19ClN2O/c1-12(15)14(18)17-9-7-16(8-10-17)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/t12-/m1/s1
- InChI Key
- MYVCCLONWCATKA-GFCCVEGCSA-N
- SMILES
- C[C@@H](Cl)C(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019803496
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 2.097 |
| LogS | -2.184 | LogD | 1.587 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.153 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.963 | Caco-2 | -4.793 |
| MDCK | -4.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 60.412 |
| VD | 0.991 | Fu | 0.352 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.913 | CYP2B6 substrate | 0.814 |
| CYP2C19 inhibitor | 0.403 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.607 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.821 | CYP2D6 inhibitor | 0.225 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.587 | CL | 8.744 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.602 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.569 |
| FDAMDD | 0.181 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.966 |
| Eye Irritation | 0.733 | Respiratory Toxicity | 0.697 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.356 | IGC50 | 2.692 |
| LC50FM | 2.905 | LC50DM | 2.386 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.473 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.023 | NR-Aromatase | 0.02 |
| NR-ER | 0.307 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.107 | SR-ARE | 0.304 |
| SR-ATAD5 | 0.257 | SR-HSE | 0.088 |
| SR-MMP | 0.007 | SR-p53 | 0.032 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.