Compound information
- Natural Products
- ZC435666
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-benzylsulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O4S/c1-2-20-14(17)15-8-10-16(11-9-15)21(18,19)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
- InChI Key
- FVPDYNTXRSMMOC-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
- Source
- ZINC000000068048
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 1.765 |
| LogS | -2.375 | LogD | 1.822 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.489 |
| HIA | 0.971 | F20 % | 0.984 |
| F30 % | 0.865 | Caco-2 | -4.487 |
| MDCK | -4.471 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.752 | PPB | 53.985 |
| VD | 0.561 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.07 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.648 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.657 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.219 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.435 | CYP2E1 substrate | 0.26 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 3.296 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.372 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.994 | Rat Oral Acute Toxicity | 0.425 |
| FDAMDD | 0.249 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.447 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.075 | Respiratory Toxicity | 0.406 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.244 | IGC50 | 2.587 |
| LC50FM | 2.865 | LC50DM | -0.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.457 | NR-AR-LBD | 0.473 |
| NR-AhR | 0.036 | NR-Aromatase | 0.017 |
| NR-ER | 0.382 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.641 |
| SR-ATAD5 | 0.453 | SR-HSE | 0.832 |
| SR-MMP | 0.012 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.