Compound information
- Natural Products
- ZC1604149
- Molecular Formula
- C23H35N3O5S
- Molecular Weight
- 465.22974222 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C23H35N3O5S/c1-17-6-7-20(16-18(17)2)32(29,30)26-14-12-24(13-15-26)21(27)19-8-10-25(11-9-19)22(28)31-23(3,4)5/h6-7,16,19H,8-15H2,1-5H3
- InChI Key
- HRMVLRFCOVWZOT-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C
- Source
- ZINC000012781726
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 3.004 |
| LogS | -4.12 | LogD | 3.539 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.847 |
| HIA | 0.974 | F20 % | 0.991 |
| F30 % | 0.888 | Caco-2 | -4.486 |
| MDCK | -4.938 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.61 | PPB | 94.84 |
| VD | 1.409 | Fu | 1.326 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.442 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.705 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.202 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.514 | CYP2E1 substrate | 0.52 |
| CYP3A4 inhibitor | 0.793 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.175 | CL | 3.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.245 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.269 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.356 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.645 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.06 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.139 | IGC50 | 3.461 |
| LC50FM | -6.661 | LC50DM | -0.975 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.28 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.023 | NR-Aromatase | 0.128 |
| NR-ER | 0.256 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.097 | SR-ARE | 0.771 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.109 |
| SR-MMP | 0.014 | SR-p53 | 0.06 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.