Compound information
- Natural Products
- ZC2562708
- Molecular Formula
- C19H22N2O3S
- Molecular Weight
- 358.135113564 g/mol
- Structure
-
- IUPAC Name
- (1S,3R)-3-acetyl-N-[4-(2-methoxyphenyl)thiazol-2-yl]-2,2-dimethyl-cyclobutanecarboxamide
- InChI
- InChI=1S/C19H22N2O3S/c1-11(22)13-9-14(19(13,2)3)17(23)21-18-20-15(10-25-18)12-7-5-6-8-16(12)24-4/h5-8,10,13-14H,9H2,1-4H3,(H,20,21,23)/t13-,14+/m0/s1
- InChI Key
- YBIMJFIHLZUQMK-UONOGXRCSA-N
- SMILES
- COc1ccccc1-c1csc(NC(=O)[C@H]2C[C@@H](C(C)=O)C2(C)C)n1
- Source
- ZINC000153143303
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 4.088 |
| LogS | -5.416 | LogD | 4.584 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.582 | Pgp substrate | 0.005 |
| HIA | 0.966 | F20 % | 0.965 |
| F30 % | 0.429 | Caco-2 | -4.464 |
| MDCK | -4.315 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.251 | PPB | 80.125 |
| VD | 1.022 | Fu | 1.665 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.588 |
| CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.772 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.906 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.165 |
| CYP3A4 inhibitor | 0.256 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.309 | CL | 10.73 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.28 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.169 |
| FDAMDD | 0.803 | Skin Sensitization | 0.028 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.098 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.748 | IGC50 | 3.972 |
| LC50FM | 7.37 | LC50DM | 7.115 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.822 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.936 | NR-Aromatase | 0.75 |
| NR-ER | 0.671 | NR-ER-LBD | 0.535 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.679 |
| SR-ATAD5 | 0.785 | SR-HSE | 0.322 |
| SR-MMP | 0.939 | SR-p53 | 0.674 |
Similar covalent drugs
No similar covalent drugs found for this compound.