Compound information
- Natural Products
- ZC1247957
- Molecular Formula
- C15H14N2O3S
- Molecular Weight
- 302.072513308 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C15H14N2O3S/c18-14(9-1-2-9)17-15-16-11(8-21-15)10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7-9H,1-2,5-6H2,(H,16,17,18)
- InChI Key
- MFAZGMJAAYOCDS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1
- Source
- ZINC000004275388
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 3.052 |
| LogS | -4.634 | LogD | 3.755 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.184 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.713 |
| F30 % | 0.007 | Caco-2 | -4.536 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.04 | PPB | 92.193 |
| VD | 2.124 | Fu | 1.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.46 |
| CYP2A6 substrate | 0.413 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.497 | CYP2C9 inhibitor | 0.954 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.284 |
| CYP3A4 inhibitor | 0.791 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.065 | CL | 9.245 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.176 |
| Mutagenicity | 0.215 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.043 | Skin Sensitization | 0.044 |
| Carcinogenicity | 0.62 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.337 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.422 | IGC50 | 3.49 |
| LC50FM | 3.076 | LC50DM | 4.434 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.897 | NR-AR-LBD | 0.514 |
| NR-AhR | 0.936 | NR-Aromatase | 0.216 |
| NR-ER | 0.86 | NR-ER-LBD | 0.606 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.908 |
| SR-ATAD5 | 0.891 | SR-HSE | 0.846 |
| SR-MMP | 0.948 | SR-p53 | 0.834 |
Similar covalent drugs
No similar covalent drugs found for this compound.