Compound information
- Natural Products
- ZC1425287
- Molecular Formula
- C18H22N2O4S
- Molecular Weight
- 362.130028184 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-(2-naphthylsulfonylamino)piperidine-1-carboxylate
- InChI
- InChI=1S/C18H22N2O4S/c1-2-24-18(21)20-11-9-16(10-12-20)19-25(22,23)17-8-7-14-5-3-4-6-15(14)13-17/h3-8,13,16,19H,2,9-12H2,1H3
- InChI Key
- RRSXBCBMKFDOBC-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(NS(=O)(=O)c2ccc3ccccc3c2)CC1
- Source
- ZINC000016088714
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 3.148 |
| LogS | -4.791 | LogD | 2.865 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.062 |
| HIA | 0.968 | F20 % | 0.947 |
| F30 % | 0.947 | Caco-2 | -4.559 |
| MDCK | -5.058 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 84.315 |
| VD | 1.093 | Fu | 1.17 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.029 | CYP1A2 substrate | 0.566 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.669 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.671 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.506 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.129 | CL | 1.483 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.546 | Hepatotoxicity | 0.871 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.393 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.093 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.441 | IGC50 | 3.198 |
| LC50FM | 2.201 | LC50DM | 0.158 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.415 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.068 | NR-Aromatase | 0.037 |
| NR-ER | 0.359 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.473 |
| SR-ATAD5 | 0.287 | SR-HSE | 0.073 |
| SR-MMP | 0.159 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.