Compound information
- Natural Products
- ZC2435832
- Molecular Formula
- C17H20N2O4S
- Molecular Weight
- 348.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(tert-butoxycarbonylamino)-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C17H20N2O4S/c1-5-22-14(20)13-12(11-9-7-6-8-10-11)18-15(24-13)19-16(21)23-17(2,3)4/h6-10H,5H2,1-4H3,(H,18,19,21)
- InChI Key
- ZOXQRNFZFFTCSQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)OC(C)(C)C)nc1-c1ccccc1
- Source
- ZINC000045796185
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 77.52 Å2 | LogP | 4.109 |
| LogS | -4.647 | LogD | 4.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.438 |
| F30 % | 0.01 | Caco-2 | -5.13 |
| MDCK | -4.448 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 96.846 |
| VD | 1.616 | Fu | 1.364 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.728 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.555 | CYP2C9 inhibitor | 0.989 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.117 |
| CYP2D6 substrate | 0.19 | CYP2E1 substrate | 0.268 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.377 | CL | 9.813 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.915 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.023 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.26 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.017 | Respiratory Toxicity | 0.087 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.885 | IGC50 | 3.717 |
| LC50FM | 5.497 | LC50DM | 5.843 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.704 | NR-AR-LBD | 0.35 |
| NR-AhR | 0.982 | NR-Aromatase | 0.137 |
| NR-ER | 0.813 | NR-ER-LBD | 0.617 |
| NR-PPAR-gamma | 0.815 | SR-ARE | 0.577 |
| SR-ATAD5 | 0.789 | SR-HSE | 0.372 |
| SR-MMP | 0.942 | SR-p53 | 0.787 |
Similar covalent drugs
No similar covalent drugs found for this compound.