Compound information
- Natural Products
- ZC2004900
- Molecular Formula
- C21H24N2O5S
- Molecular Weight
- 416.140592868 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-[[(4-acetylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H24N2O5S/c1-16(24)18-7-9-20(10-8-18)29(26,27)22-15-17-11-13-23(14-12-17)21(25)28-19-5-3-2-4-6-19/h2-10,17,22H,11-15H2,1H3
- InChI Key
- WWOGDKDWNYPCTQ-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(S(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1
- Source
- ZINC000043957119
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 92.78 Å2 | LogP | 2.675 |
| LogS | -3.738 | LogD | 2.808 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.838 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.933 | Caco-2 | -4.876 |
| MDCK | -5.024 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.253 | PPB | 66.318 |
| VD | 0.439 | Fu | 1.475 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.06 | CYP1A2 substrate | 0.424 |
| CYP2A6 substrate | 0.411 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.975 |
| CYP2C9 substrate | 0.802 | CYP2D6 inhibitor | 0.083 |
| CYP2D6 substrate | 0.771 | CYP2E1 substrate | 0.331 |
| CYP3A4 inhibitor | 0.04 | CYP3A4 substrate | 0.936 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.451 | CL | 1.319 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.211 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.149 |
| FDAMDD | 0.583 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.034 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.551 | IGC50 | 3.822 |
| LC50FM | 1.282 | LC50DM | 1.916 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.353 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.017 | NR-Aromatase | 0.028 |
| NR-ER | 0.432 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.566 |
| SR-ATAD5 | 0.353 | SR-HSE | 0.07 |
| SR-MMP | 0.064 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.