Compound information
- Natural Products
- ZC2395843
- Molecular Formula
- C21H26N2O4S
- Molecular Weight
- 402.161328312 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-[(4-benzyl-1-piperidyl)sulfonyl]phenyl]carbamate
- InChI
- InChI=1S/C21H26N2O4S/c1-2-27-21(24)22-19-8-10-20(11-9-19)28(25,26)23-14-12-18(13-15-23)16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,22,24)
- InChI Key
- ZAFGUFDIEUDPRY-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
- Source
- ZINC000008033799
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 4.263 |
| LogS | -5.642 | LogD | 4.02 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.152 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.968 | Caco-2 | -4.547 |
| MDCK | -4.947 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 99.593 |
| VD | 0.613 | Fu | 1.795 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.23 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.902 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.95 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.44 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.275 | CL | 8.384 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.427 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.352 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.107 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.291 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.634 | IGC50 | 4.27 |
| LC50FM | 4.044 | LC50DM | 4.86 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.123 | NR-Aromatase | 0.854 |
| NR-ER | 0.537 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.285 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.373 | SR-HSE | 0.116 |
| SR-MMP | 0.854 | SR-p53 | 0.082 |
Similar covalent drugs
No similar covalent drugs found for this compound.