Compound information
- Natural Products
- ZC1322731
- Molecular Formula
- C21H30FN3O5S
- Molecular Weight
- 455.18902028 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H30FN3O5S/c1-21(2,3)30-20(27)24-10-8-16(9-11-24)19(26)23-12-14-25(15-13-23)31(28,29)18-7-5-4-6-17(18)22/h4-7,16H,8-15H2,1-3H3
- InChI Key
- HCSRIPLGTIHQAQ-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1
- Source
- ZINC000012973727
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 2.403 |
| LogS | -3.604 | LogD | 3.024 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.974 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.831 | Caco-2 | -4.672 |
| MDCK | -4.756 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.855 | PPB | 92.712 |
| VD | 1.219 | Fu | 1.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.344 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.666 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.162 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.602 | CYP2E1 substrate | 0.452 |
| CYP3A4 inhibitor | 0.442 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 3.809 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.305 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.862 | Rat Oral Acute Toxicity | 0.333 |
| FDAMDD | 0.669 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.635 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.199 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.253 | IGC50 | 2.581 |
| LC50FM | -7.508 | LC50DM | 0.044 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.316 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.032 | NR-Aromatase | 0.069 |
| NR-ER | 0.27 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.096 | SR-ARE | 0.774 |
| SR-ATAD5 | 0.357 | SR-HSE | 0.105 |
| SR-MMP | 0.013 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.