Compound information
- Natural Products
- ZC2611005
- Molecular Formula
- C19H28N2O4S
- Molecular Weight
- 380.176978376 g/mol
- Structure
-
- IUPAC Name
- cycloheptyl N-[4-(1-piperidylsulfonyl)phenyl]carbamate
- InChI
- InChI=1S/C19H28N2O4S/c22-19(25-17-8-4-1-2-5-9-17)20-16-10-12-18(13-11-16)26(23,24)21-14-6-3-7-15-21/h10-13,17H,1-9,14-15H2,(H,20,22)
- InChI Key
- DAHHEAOCFCELBJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC1CCCCCC1
- Source
- ZINC000001703541
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | 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 | 4.695 |
| LogS | -5.209 | LogD | 3.765 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.106 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.921 | Caco-2 | -4.568 |
| MDCK | -5.016 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.646 | PPB | 99.124 |
| VD | 1.057 | Fu | 1.744 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.018 | CYP1A2 substrate | 0.357 |
| CYP2A6 substrate | 0.406 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.74 | CYP2C19 substrate | 0.626 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.709 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.357 |
| CYP2D6 substrate | 0.277 | CYP2E1 substrate | 0.14 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 0.468 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.412 | CL | 6.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.315 | Hepatotoxicity | 0.901 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.144 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.253 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.534 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.294 | IGC50 | 4.465 |
| LC50FM | 4.573 | LC50DM | 4.842 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.071 | NR-Aromatase | 0.969 |
| NR-ER | 0.531 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.681 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.371 | SR-HSE | 0.274 |
| SR-MMP | 0.936 | SR-p53 | 0.361 |
Similar covalent drugs
No similar covalent drugs found for this compound.