Compound information
- Natural Products
- ZC666178
- Molecular Formula
- C16H23N3O6S
- Molecular Weight
- 385.130756456 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[[[4-(methoxycarbonylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C16H23N3O6S/c1-24-15(20)18-13-3-5-14(6-4-13)26(22,23)17-11-12-7-9-19(10-8-12)16(21)25-2/h3-6,12,17H,7-11H2,1-2H3,(H,18,20)
- InChI Key
- SKLMPLFGDKDQPY-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OC)CC2)cc1
- Source
- ZINC000096120370
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 114.04 Å2 | LogP | 1.528 |
| LogS | -3.142 | LogD | 1.705 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.968 |
| HIA | 0.052 | F20 % | 0.964 |
| F30 % | 0.237 | Caco-2 | -5.556 |
| MDCK | -5.737 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 35.198 |
| VD | 0.379 | Fu | 0.454 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.442 |
| CYP2A6 substrate | 0.313 | CYP2B6 substrate | 0.388 |
| CYP2C19 inhibitor | 0.158 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.102 |
| CYP2C9 substrate | 0.85 | CYP2D6 inhibitor | 0.211 |
| CYP2D6 substrate | 0.47 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.536 | CL | 2.951 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.952 |
| Mutagenicity | 0.07 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.409 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.224 | IGC50 | 2.248 |
| LC50FM | 1.534 | LC50DM | -0.906 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.031 | NR-Aromatase | 0.029 |
| NR-ER | 0.495 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.397 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.053 |
| SR-MMP | 0.035 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.