Compound information
- Natural Products
- ZC320267
- Molecular Formula
- C14H19ClN2O
- Molecular Weight
- 266.118590908 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- MYVCCLONWCATKA-LBPRGKRZSA-N
- SMILES
- C[C@H](Cl)C(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019803497
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 | 2.011 |
| LogS | -2.067 | LogD | 2.202 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.105 | Pgp substrate | 0.156 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.964 | Caco-2 | -4.672 |
| MDCK | -4.584 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 54.221 |
| VD | 1.853 | Fu | 0.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.917 | CYP2B6 substrate | 0.847 |
| CYP2C19 inhibitor | 0.344 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.931 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.383 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.431 | CL | 9.741 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.738 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.381 | Rat Oral Acute Toxicity | 0.605 |
| FDAMDD | 0.26 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.03 | Eye Corrosion | 0.954 |
| Eye Irritation | 0.645 | Respiratory Toxicity | 0.849 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.506 | IGC50 | 2.549 |
| LC50FM | 3.308 | LC50DM | 3.08 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.451 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.034 | NR-Aromatase | 0.02 |
| NR-ER | 0.301 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.105 | SR-ARE | 0.273 |
| SR-ATAD5 | 0.283 | SR-HSE | 0.092 |
| SR-MMP | 0.007 | SR-p53 | 0.027 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.