Compound information
- Natural Products
- ZC359061
- Molecular Formula
- C14H17FN2O3S
- Molecular Weight
- 312.094391624 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C14H17FN2O3S/c15-12-3-5-13(6-4-12)21(19,20)17-9-7-16(8-10-17)14(18)11-1-2-11/h3-6,11H,1-2,7-10H2
- InChI Key
- IRGLNBNWRNMBCH-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
- Source
- ZINC000005613759
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 1.075 |
| LogS | -2.821 | LogD | 1.68 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.611 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.906 | Caco-2 | -4.429 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 94.946 |
| VD | 0.878 | Fu | 0.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.423 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.637 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.667 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.782 | CYP2E1 substrate | 0.412 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.098 | CL | 6.142 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.445 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.238 |
| FDAMDD | 0.778 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.74 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.177 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.577 | IGC50 | 2.458 |
| LC50FM | -7.751 | LC50DM | 2.886 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.211 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.033 | NR-Aromatase | 0.24 |
| NR-ER | 0.304 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.455 |
| SR-ATAD5 | 0.285 | SR-HSE | 0.084 |
| SR-MMP | 0.012 | SR-p53 | 0.032 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.