Compound information
- Natural Products
- ZC2592844
- Molecular Formula
- C18H15N3O3S
- Molecular Weight
- 353.08341234 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[4-phenyl-5-(pyridine-3-carbonyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C18H15N3O3S/c1-2-24-18(23)21-17-20-14(12-7-4-3-5-8-12)16(25-17)15(22)13-9-6-10-19-11-13/h3-11H,2H2,1H3,(H,20,21,23)
- InChI Key
- FAYUFAXRWRUTSZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2cccnc2)s1
- Source
- ZINC000008715574
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.18 Å2 | LogP | 3.388 |
| LogS | -3.473 | LogD | 3.537 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.214 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.407 | Caco-2 | -5.235 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.084 | PPB | 97.849 |
| VD | 0.781 | Fu | 1.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.356 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.923 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.992 |
| CYP2C9 substrate | 0.35 | CYP2D6 inhibitor | 0.149 |
| CYP2D6 substrate | 0.404 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.587 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.49 | CL | 5.951 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.462 |
| Mutagenicity | 0.16 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.053 | Skin Sensitization | 0.616 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.711 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 4.179 |
| LC50FM | 5.395 | LC50DM | 4.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.804 | NR-AR-LBD | 0.366 |
| NR-AhR | 0.992 | NR-Aromatase | 0.11 |
| NR-ER | 0.874 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.9 | SR-HSE | 0.461 |
| SR-MMP | 0.971 | SR-p53 | 0.858 |
Similar covalent drugs
No similar covalent drugs found for this compound.