Compound information
- Natural Products
- ZC1756357
- Molecular Formula
- C16H18N2O2S
- Molecular Weight
- 302.108898816 g/mol
- Structure
-
- IUPAC Name
- 2-(cyclopropylmethoxy)-N-[4-(p-tolyl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C16H18N2O2S/c1-11-2-6-13(7-3-11)14-10-21-16(17-14)18-15(19)9-20-8-12-4-5-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,17,18,19)
- InChI Key
- IZVYFXCIOFZYMA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)COCC3CC3)n2)cc1
- Source
- ZINC000058355583
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.009 |
| LogS | -4.604 | LogD | 4.646 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.003 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.966 | Caco-2 | -4.55 |
| MDCK | -4.726 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.109 | PPB | 94.992 |
| VD | 1.353 | Fu | 1.631 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.925 |
| CYP2C9 substrate | 0.605 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.292 | CYP3A4 substrate | 0.862 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.122 | CL | 8.31 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.45 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.046 | Skin Sensitization | 0.377 |
| Carcinogenicity | 0.211 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.394 | IGC50 | 3.784 |
| LC50FM | 5.264 | LC50DM | 4.968 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.8 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.957 | NR-Aromatase | 0.073 |
| NR-ER | 0.842 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.85 | SR-ARE | 0.721 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.554 |
| SR-MMP | 0.957 | SR-p53 | 0.753 |
Similar covalent drugs
No similar covalent drugs found for this compound.