Compound information
- Natural Products
- ZC1763963
- Molecular Formula
- C15H16N2O4S
- Molecular Weight
- 320.083077992 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(benzyloxycarbonylamino)-4-methyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C15H16N2O4S/c1-3-20-13(18)12-10(2)16-14(22-12)17-15(19)21-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,16,17,19)
- InChI Key
- IRMBPNOMJOPLBW-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)OCc2ccccc2)nc1C
- Source
- ZINC000199817660
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 77.52 Å2 | LogP | 3.461 |
| LogS | -4.194 | LogD | 3.857 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.004 |
| HIA | 0.968 | F20 % | 0.851 |
| F30 % | 0.006 | Caco-2 | -4.964 |
| MDCK | -4.348 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.137 | PPB | 98.589 |
| VD | 0.726 | Fu | 1.611 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.791 |
| CYP2C19 inhibitor | 0.962 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.958 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.341 |
| CYP2D6 substrate | 0.388 | CYP2E1 substrate | 0.371 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.454 | CL | 10.378 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.548 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.033 | Skin Sensitization | 0.452 |
| Carcinogenicity | 0.182 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.114 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.57 | IGC50 | 3.505 |
| LC50FM | 5.072 | LC50DM | 5.403 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.974 | NR-Aromatase | 0.045 |
| NR-ER | 0.777 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.51 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.81 | SR-HSE | 0.209 |
| SR-MMP | 0.767 | SR-p53 | 0.377 |
Similar covalent drugs
No similar covalent drugs found for this compound.