Compound information
- Natural Products
- ZC1713126
- Molecular Formula
- C16H16N2O3S
- Molecular Weight
- 316.088163372 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-(cyclopropanecarbonylamino)-4-phenyl-thiazole-5-carboxylate
- InChI
- InChI=1S/C16H16N2O3S/c1-2-21-15(20)13-12(10-6-4-3-5-7-10)17-16(22-13)18-14(19)11-8-9-11/h3-7,11H,2,8-9H2,1H3,(H,17,18,19)
- InChI Key
- BJNALZWMGDDCDV-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)C2CC2)nc1-c1ccccc1
- Source
- ZINC000003209980
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.29 Å2 | LogP | 3.448 |
| LogS | -4.177 | LogD | 3.895 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.838 | Pgp substrate | 0.015 |
| HIA | 0.959 | F20 % | 0.963 |
| F30 % | 0.019 | Caco-2 | -4.997 |
| MDCK | -4.473 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 96.103 |
| VD | 1.107 | Fu | 1.893 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.541 |
| CYP2A6 substrate | 0.566 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.508 | CYP2C9 inhibitor | 0.992 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.092 |
| CYP2D6 substrate | 0.132 | CYP2E1 substrate | 0.145 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 0.883 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.264 | CL | 7.29 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.406 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.029 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.401 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.057 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.492 | IGC50 | 3.56 |
| LC50FM | 5.025 | LC50DM | 4.247 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.854 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.979 | NR-Aromatase | 0.137 |
| NR-ER | 0.809 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.835 | SR-ARE | 0.384 |
| SR-ATAD5 | 0.864 | SR-HSE | 0.273 |
| SR-MMP | 0.95 | SR-p53 | 0.796 |
Similar covalent drugs
No similar covalent drugs found for this compound.