Compound information
- Natural Products
- ZC2754739
- Molecular Formula
- C20H18N2O5S2
- Molecular Weight
- 430.065713676 g/mol
- Structure
-
- IUPAC Name
- ethyl N-[5-(4-methylsulfonylbenzoyl)-4-phenyl-thiazol-2-yl]carbamate
- InChI
- InChI=1S/C20H18N2O5S2/c1-3-27-20(24)22-19-21-16(13-7-5-4-6-8-13)18(28-19)17(23)14-9-11-15(12-10-14)29(2,25)26/h4-12H,3H2,1-2H3,(H,21,22,24)
- InChI Key
- RIKQGGTUOZPTEN-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1
- Source
- ZINC000008715582
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 102.43 Å2 | LogP | 3.389 |
| LogS | -4.631 | LogD | 3.213 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.967 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.924 | Caco-2 | -4.946 |
| MDCK | -4.836 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 97.915 |
| VD | 0.593 | Fu | 1.844 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.525 |
| CYP2A6 substrate | 0.192 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.675 | CYP2C19 substrate | 0.87 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.99 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.543 | CYP2E1 substrate | 0.132 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.155 | CL | 0.046 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.843 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.043 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.26 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.038 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.638 | IGC50 | 4.107 |
| LC50FM | 5.655 | LC50DM | 2.792 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.389 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.942 | NR-Aromatase | 0.04 |
| NR-ER | 0.549 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.766 |
| SR-ATAD5 | 0.539 | SR-HSE | 0.07 |
| SR-MMP | 0.93 | SR-p53 | 0.51 |
Similar covalent drugs
No similar covalent drugs found for this compound.