Compound information
- Natural Products
- ZC262584
- Molecular Formula
- C11H15ClN2O2
- Molecular Weight
- 242.0822054 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1-[4-(2-furylmethyl)piperazin-1-yl]ethanone
- InChI
- InChI=1S/C11H15ClN2O2/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10/h1-2,7H,3-6,8-9H2
- InChI Key
- PCRVDERZCRKTIF-UHFFFAOYSA-N
- SMILES
- O=C(CCl)N1CCN(Cc2ccco2)CC1
- Source
- ZINC000037654131
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 36.69 Å2 | LogP | 0.529 |
| LogS | -0.678 | LogD | 0.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.546 |
| HIA | 0.962 | F20 % | 0.982 |
| F30 % | 0.901 | Caco-2 | -4.605 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 28.446 |
| VD | 1.711 | Fu | 0.003 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.891 | CYP2B6 substrate | 0.814 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.108 | CYP2D6 inhibitor | 0.349 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.48 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.64 | CL | 6.18 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.066 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.4 | Rat Oral Acute Toxicity | 0.685 |
| FDAMDD | 0.346 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.667 |
| Eye Irritation | 0.575 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.563 | IGC50 | 2.883 |
| LC50FM | 2.165 | LC50DM | 3.755 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.605 |
| NR-AhR | 0.051 | NR-Aromatase | 0.014 |
| NR-ER | 0.293 | NR-ER-LBD | 0.426 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.696 |
| SR-MMP | 0.007 | SR-p53 | 0.271 |
Similar covalent drugs
No similar covalent drugs found for this compound.