Compound information
- Natural Products
- ZC1768240
- Molecular Formula
- C16H16N2O3S
- Molecular Weight
- 316.088163372 g/mol
- Structure
-
- IUPAC Name
- (1R,2R)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-2-yl]-2-methyl-cyclopropanecarboxamide
- InChI
- InChI=1S/C16H16N2O3S/c1-9-6-11(9)15(19)18-16-17-12(8-22-16)10-2-3-13-14(7-10)21-5-4-20-13/h2-3,7-9,11H,4-6H2,1H3,(H,17,18,19)/t9-,11-/m1/s1
- InChI Key
- VIBMJMDRVWQJME-MWLCHTKSSA-N
- SMILES
- C[C@@H]1C[C@H]1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
- Source
- ZINC000014110062
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.633 |
| LogS | -5.11 | LogD | 4.125 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.157 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.479 |
| F30 % | 0.055 | Caco-2 | -4.546 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 94.057 |
| VD | 1.613 | Fu | 0.977 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.423 | CYP2B6 substrate | 0.681 |
| CYP2C19 inhibitor | 0.699 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.564 | CYP2C9 inhibitor | 0.934 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.762 |
| CYP3A4 inhibitor | 0.908 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.135 | CL | 11.088 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.129 | Hepatotoxicity | 0.104 |
| Mutagenicity | 0.479 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.111 | Skin Sensitization | 0.138 |
| Carcinogenicity | 0.296 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.642 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 3.661 |
| LC50FM | 4.06 | LC50DM | 5.218 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.869 | NR-AR-LBD | 0.495 |
| NR-AhR | 0.91 | NR-Aromatase | 0.338 |
| NR-ER | 0.745 | NR-ER-LBD | 0.584 |
| NR-PPAR-gamma | 0.811 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.728 |
| SR-MMP | 0.931 | SR-p53 | 0.805 |
Similar covalent drugs
No similar covalent drugs found for this compound.