Compound information
- Natural Products
- ZC2292717
- Molecular Formula
- C20H24N2O4S
- Molecular Weight
- 388.145678248 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-[(4-benzyl-1-piperidyl)sulfonyl]phenyl]carbamate
- InChI
- InChI=1S/C20H24N2O4S/c1-26-20(23)21-18-7-9-19(10-8-18)27(24,25)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,21,23)
- InChI Key
- XBOJMUOFTQRKOH-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
- Source
- ZINC000001472325
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 3.748 |
| LogS | -5.096 | LogD | 3.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.633 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.922 | Caco-2 | -4.59 |
| MDCK | -5.12 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.155 | PPB | 99.85 |
| VD | 0.653 | Fu | 1.798 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.773 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.817 | CYP2C9 inhibitor | 0.602 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.969 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.37 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.291 | CL | 8.822 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.615 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.437 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.2 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.675 | IGC50 | 4.089 |
| LC50FM | 3.711 | LC50DM | 4.774 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.113 | NR-Aromatase | 0.788 |
| NR-ER | 0.539 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.381 | SR-HSE | 0.095 |
| SR-MMP | 0.77 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.