Compound information
- Natural Products
- ZC1161059
- Molecular Formula
- C15H19ClN2O
- Molecular Weight
- 278.118590908 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-cyclopropyl-methanone
- InChI
- InChI=1S/C15H19ClN2O/c1-11-2-5-13(16)10-14(11)17-6-8-18(9-7-17)15(19)12-3-4-12/h2,5,10,12H,3-4,6-9H2,1H3
- InChI Key
- SSOBQBQMRZQDED-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)C2CC2)CC1
- Source
- ZINC000013331792
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 3.451 |
| LogS | -3.806 | LogD | 3.158 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.334 | Pgp substrate | 0.12 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.972 | Caco-2 | -4.416 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 87.371 |
| VD | 0.914 | Fu | 1.009 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.447 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.483 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.802 | CYP2C19 substrate | 0.673 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.432 |
| CYP2C9 substrate | 0.966 | CYP2D6 inhibitor | 0.181 |
| CYP2D6 substrate | 0.885 | CYP2E1 substrate | 0.468 |
| CYP3A4 inhibitor | 0.182 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.156 | CL | 2.325 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.955 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.595 |
| FDAMDD | 0.678 | Skin Sensitization | 0.33 |
| Carcinogenicity | 0.55 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.058 | Respiratory Toxicity | 0.147 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.171 | IGC50 | 3.644 |
| LC50FM | -1.08 | LC50DM | -0.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.512 | NR-AR-LBD | 0.178 |
| NR-AhR | 0.41 | NR-Aromatase | 0.04 |
| NR-ER | 0.294 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.734 |
| SR-ATAD5 | 0.351 | SR-HSE | 0.175 |
| SR-MMP | 0.007 | SR-p53 | 0.058 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.