Compound information
- Natural Products
- ZC1633652
- Molecular Formula
- C20H29N3O5S
- Molecular Weight
- 423.182792028 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[[4-(4-methylpiperidine-1-carbonyl)-1-piperidyl]sulfonyl]phenyl]carbamate
- InChI
- InChI=1S/C20H29N3O5S/c1-15-7-11-22(12-8-15)19(24)16-9-13-23(14-10-16)29(26,27)18-5-3-17(4-6-18)21-20(25)28-2/h3-6,15-16H,7-14H2,1-2H3,(H,21,25)
- InChI Key
- MMJKTCHEYSTFBL-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)cc1
- Source
- ZINC000004262833
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 2.381 |
| LogS | -3.66 | LogD | 2.669 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.981 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.394 | Caco-2 | -4.61 |
| MDCK | -5.178 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 94.844 |
| VD | 0.589 | Fu | 1.151 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.416 |
| CYP2A6 substrate | 0.387 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.228 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.508 | CYP2E1 substrate | 0.235 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.245 | CL | 4.76 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 0.851 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.324 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.509 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.059 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.398 | IGC50 | 2.799 |
| LC50FM | -8.721 | LC50DM | 0.22 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.246 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.044 | NR-Aromatase | 0.092 |
| NR-ER | 0.388 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.147 | SR-ARE | 0.46 |
| SR-ATAD5 | 0.347 | SR-HSE | 0.081 |
| SR-MMP | 0.05 | SR-p53 | 0.093 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.