Compound information
- Natural Products
- ZC847937
- Molecular Formula
- C14H17ClN2O
- Molecular Weight
- 264.102940844 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C14H17ClN2O/c1-3-14(18)17-8-6-16(7-9-17)13-10-12(15)5-4-11(13)2/h3-5,10H,1,6-9H2,2H3
- InChI Key
- ISWBLFZNOJWAIZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000820436702
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| 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 | 3.274 |
| LogS | -3.78 | LogD | 3.223 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.958 | Pgp substrate | 0.056 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.636 |
| MDCK | -4.9 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.742 | PPB | 96.328 |
| VD | 0.702 | Fu | 1.465 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.523 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.624 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.204 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.912 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.323 | CL | 3.781 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.802 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.534 |
| FDAMDD | 0.545 | Skin Sensitization | 0.902 |
| Carcinogenicity | 0.832 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.106 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.857 | IGC50 | 3.589 |
| LC50FM | 3.626 | LC50DM | 2.365 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.219 | NR-AR-LBD | 0.589 |
| NR-AhR | 0.179 | NR-Aromatase | 0.028 |
| NR-ER | 0.329 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.604 | SR-ARE | 0.858 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.353 |
| SR-MMP | 0.015 | SR-p53 | 0.609 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.