Compound information
- Natural Products
- ZC793538
- Molecular Formula
- C15H19ClN2O
- Molecular Weight
- 278.118590908 g/mol
- Structure
-
- IUPAC Name
- [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-cyclopropyl-methanone
- InChI
- InChI=1S/C15H19ClN2O/c16-14-5-1-12(2-6-14)11-17-7-9-18(10-8-17)15(19)13-3-4-13/h1-2,5-6,13H,3-4,7-11H2
- InChI Key
- PQEDOKVXTSUCGF-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000020457766
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| 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 | 2.514 |
| LogS | -2.977 | LogD | 2.84 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.225 | Pgp substrate | 0.764 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.902 | Caco-2 | -4.46 |
| MDCK | -4.602 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 82.695 |
| VD | 2.963 | Fu | 0.695 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.761 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.691 | CYP2C9 inhibitor | 0.117 |
| CYP2C9 substrate | 0.896 | CYP2D6 inhibitor | 0.884 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.927 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.066 | CL | 6.888 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.763 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.648 |
| FDAMDD | 0.658 | Skin Sensitization | 0.643 |
| Carcinogenicity | 0.04 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.656 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.971 | IGC50 | 3.412 |
| LC50FM | -0.08 | LC50DM | -0.123 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.457 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.065 | NR-Aromatase | 0.018 |
| NR-ER | 0.289 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.686 |
| SR-ATAD5 | 0.298 | SR-HSE | 0.201 |
| SR-MMP | 0.009 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.