Compound information
- Natural Products
- ZC137079
- Molecular Formula
- C14H18N2O3S
- Molecular Weight
- 294.103813436 g/mol
- Structure
-
- IUPAC Name
- [4-(benzenesulfonyl)piperazin-1-yl]-cyclopropyl-methanone
- InChI
- InChI=1S/C14H18N2O3S/c17-14(12-6-7-12)15-8-10-16(11-9-15)20(18,19)13-4-2-1-3-5-13/h1-5,12H,6-11H2
- InChI Key
- QVZXEXXPPRJTHX-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000005392594
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.69 Å2 | LogP | 0.732 |
| LogS | -2.332 | LogD | 1.348 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.762 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.837 | Caco-2 | -4.532 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 88.889 |
| VD | 0.724 | Fu | 0.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.366 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.617 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.572 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.572 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 5.409 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.304 |
| FDAMDD | 0.69 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.507 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.151 | Respiratory Toxicity | 0.201 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.581 | IGC50 | 2.582 |
| LC50FM | -2.599 | LC50DM | 2.636 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.024 | NR-Aromatase | 0.08 |
| NR-ER | 0.3 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.139 | SR-ARE | 0.241 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.099 |
| SR-MMP | 0.011 | SR-p53 | 0.029 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.