Compound information
- Natural Products
- ZC434056
- Molecular Formula
- C14H17FN2O3S
- Molecular Weight
- 312.094391624 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C14H17FN2O3S/c15-12-2-1-3-13(10-12)21(19,20)17-8-6-16(7-9-17)14(18)11-4-5-11/h1-3,10-11H,4-9H2
- InChI Key
- OTPNOLRRMTYDPD-UHFFFAOYSA-N
- SMILES
- O=C(C1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
- Source
- ZINC000012614643
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 | 1.111 |
| LogS | -2.793 | LogD | 1.823 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.813 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.902 | Caco-2 | -4.444 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 93.367 |
| VD | 0.73 | Fu | 0.772 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.457 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.801 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.256 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.696 | CYP2E1 substrate | 0.239 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.21 | CL | 5.827 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.29 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.793 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.784 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.223 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.443 | IGC50 | 2.408 |
| LC50FM | -5.751 | LC50DM | 2.834 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.026 | NR-Aromatase | 0.181 |
| NR-ER | 0.308 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.144 | SR-ARE | 0.386 |
| SR-ATAD5 | 0.289 | SR-HSE | 0.079 |
| SR-MMP | 0.011 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.