Compound information
- Natural Products
- ZC2258571
- Molecular Formula
- C18H26N2O4S
- Molecular Weight
- 366.161328312 g/mol
- Structure
-
- IUPAC Name
- cyclohexyl N-[4-(1-piperidylsulfonyl)phenyl]carbamate
- InChI
- InChI=1S/C18H26N2O4S/c21-18(24-16-7-3-1-4-8-16)19-15-9-11-17(12-10-15)25(22,23)20-13-5-2-6-14-20/h9-12,16H,1-8,13-14H2,(H,19,21)
- InChI Key
- UJROIYFANJKFTF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OC1CCCCC1
- Source
- ZINC000001703540
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 | 4.145 |
| LogS | -4.922 | LogD | 3.657 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.105 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.936 | Caco-2 | -4.569 |
| MDCK | -5.022 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.669 | PPB | 97.952 |
| VD | 1.081 | Fu | 1.596 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.377 |
| CYP2A6 substrate | 0.448 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.697 | CYP2C19 substrate | 0.664 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.743 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.294 |
| CYP2D6 substrate | 0.319 | CYP2E1 substrate | 0.13 |
| CYP3A4 inhibitor | 0.065 | CYP3A4 substrate | 0.561 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.427 | CL | 6.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.252 | Hepatotoxicity | 0.911 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.127 |
| FDAMDD | 0.143 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.255 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.396 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.307 | IGC50 | 4.129 |
| LC50FM | 4.496 | LC50DM | 4.732 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.182 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.073 | NR-Aromatase | 0.953 |
| NR-ER | 0.519 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.664 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.381 | SR-HSE | 0.23 |
| SR-MMP | 0.91 | SR-p53 | 0.313 |
Similar covalent drugs
No similar covalent drugs found for this compound.