Compound information
- Natural Products
- ZC1582149
- Molecular Formula
- C21H24N2O6S
- Molecular Weight
- 432.135507488 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-[[(4-methoxycarbonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C21H24N2O6S/c1-28-20(24)17-7-9-19(10-8-17)30(26,27)22-15-16-11-13-23(14-12-16)21(25)29-18-5-3-2-4-6-18/h2-10,16,22H,11-15H2,1H3
- InChI Key
- RGJNYQYYXMASOP-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(S(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1
- Source
- ZINC000077200904
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 102.01 Å2 | LogP | 3.284 |
| LogS | -4.536 | LogD | 3.389 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.89 |
| HIA | 0.964 | F20 % | 0.977 |
| F30 % | 0.801 | Caco-2 | -5.239 |
| MDCK | -5.365 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 71.108 |
| VD | 0.484 | Fu | 1.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.401 |
| CYP2A6 substrate | 0.273 | CYP2B6 substrate | 0.55 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.906 | CYP2D6 inhibitor | 0.16 |
| CYP2D6 substrate | 0.635 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.491 | CYP3A4 substrate | 0.934 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.55 | CL | 1.42 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.368 | Hepatotoxicity | 0.093 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.765 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.467 | IGC50 | 4.091 |
| LC50FM | 2.015 | LC50DM | 1.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.02 | NR-Aromatase | 0.027 |
| NR-ER | 0.544 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.349 |
| SR-ATAD5 | 0.393 | SR-HSE | 0.075 |
| SR-MMP | 0.12 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.