Compound information
- Natural Products
- ZC1873195
- Molecular Formula
- C17H24N2O4S
- Molecular Weight
- 352.145678248 g/mol
- Structure
-
- IUPAC Name
- cyclopentyl N-[4-(1-piperidylsulfonyl)phenyl]carbamate
- InChI
- InChI=1S/C17H24N2O4S/c20-17(23-15-6-2-3-7-15)18-14-8-10-16(11-9-14)24(21,22)19-12-4-1-5-13-19/h8-11,15H,1-7,12-13H2,(H,18,20)
- InChI Key
- NVNHIHYUQOVRPO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC1CCCC1
- Source
- ZINC000001703539
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | 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 | 3.638 |
| LogS | -4.551 | LogD | 3.516 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.103 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.947 | Caco-2 | -4.569 |
| MDCK | -5.018 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.702 | PPB | 96.261 |
| VD | 1.058 | Fu | 1.354 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.402 |
| CYP2A6 substrate | 0.482 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.664 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.603 | CYP2C9 inhibitor | 0.76 |
| CYP2C9 substrate | 0.058 | CYP2D6 inhibitor | 0.245 |
| CYP2D6 substrate | 0.363 | CYP2E1 substrate | 0.128 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.647 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.452 | CL | 7.364 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.17 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.142 |
| FDAMDD | 0.141 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.273 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.272 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.338 | IGC50 | 3.859 |
| LC50FM | 4.311 | LC50DM | 4.606 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.075 | NR-Aromatase | 0.923 |
| NR-ER | 0.504 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.63 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.192 |
| SR-MMP | 0.872 | SR-p53 | 0.266 |
Similar covalent drugs
No similar covalent drugs found for this compound.