Compound information
- Natural Products
- ZC2298956
- Molecular Formula
- C18H21N3O4S
- Molecular Weight
- 375.125277152 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]amino]piperidine-1-carboxylate
- InChI
- InChI=1S/C18H21N3O4S/c1-2-23-18(22)21-7-5-13(6-8-21)19-17-20-14(10-26-17)12-3-4-15-16(9-12)25-11-24-15/h3-4,9-10,13H,2,5-8,11H2,1H3,(H,19,20)
- InChI Key
- ZICNUOMFAFXCPB-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCC(Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1
- Source
- ZINC000047283023
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.92 Å2 | LogP | 4.035 |
| LogS | -4.68 | LogD | 4.011 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.721 | Pgp substrate | 0.063 |
| HIA | 0.967 | F20 % | 0.894 |
| F30 % | 0.423 | Caco-2 | -4.594 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 91.753 |
| VD | 1.308 | Fu | 1.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.393 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.967 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.789 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.444 |
| CYP2D6 substrate | 0.933 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.972 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.216 | CL | 10.124 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.677 | Hepatotoxicity | 0.774 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.141 |
| FDAMDD | 0.286 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.981 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.403 | IGC50 | 3.762 |
| LC50FM | 4.304 | LC50DM | 3.759 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.878 | NR-AR-LBD | 0.591 |
| NR-AhR | 0.941 | NR-Aromatase | 0.058 |
| NR-ER | 0.742 | NR-ER-LBD | 0.55 |
| NR-PPAR-gamma | 0.626 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.866 | SR-HSE | 0.879 |
| SR-MMP | 0.897 | SR-p53 | 0.711 |
Similar covalent drugs
No similar covalent drugs found for this compound.