Compound information
- Natural Products
- ZC3011189
- Molecular Formula
- C20H30N2O4S
- Molecular Weight
- 394.19262844 g/mol
- Structure
-
- IUPAC Name
- cyclooctyl N-[4-(1-piperidylsulfonyl)phenyl]carbamate
- InChI
- InChI=1S/C20H30N2O4S/c23-20(26-18-9-5-2-1-3-6-10-18)21-17-11-13-19(14-12-17)27(24,25)22-15-7-4-8-16-22/h11-14,18H,1-10,15-16H2,(H,21,23)
- InChI Key
- QJSIMNQNFPYVOL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC1CCCCCCC1
- Source
- ZINC000001703542
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 5.163 |
| LogS | -5.426 | LogD | 3.819 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.106 |
| HIA | 0.967 | F20 % | 0.987 |
| F30 % | 0.904 | Caco-2 | -4.566 |
| MDCK | -5.015 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.629 | PPB | 100.123 |
| VD | 1.026 | Fu | 1.831 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.339 |
| CYP2A6 substrate | 0.365 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.768 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.644 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.406 |
| CYP2D6 substrate | 0.241 | CYP2E1 substrate | 0.143 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.393 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.393 | CL | 6.152 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.313 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.081 |
| FDAMDD | 0.138 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.248 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.64 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.306 | IGC50 | 4.848 |
| LC50FM | 4.577 | LC50DM | 4.949 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.068 | NR-Aromatase | 0.978 |
| NR-ER | 0.541 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.691 | SR-ARE | 0.832 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.339 |
| SR-MMP | 0.95 | SR-p53 | 0.399 |
Similar covalent drugs
No similar covalent drugs found for this compound.