Compound information
- Natural Products
- ZC849077
- Molecular Formula
- C14H11N3O3S
- Molecular Weight
- 301.052112212 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiazol-2-yl]acetamide
- InChI
- InChI=1S/C14H11N3O3S/c15-4-3-13(18)17-14-16-10(8-21-14)9-1-2-11-12(7-9)20-6-5-19-11/h1-2,7-8H,3,5-6H2,(H,16,17,18)
- InChI Key
- KPJWVIVLVNTNFO-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1
- Source
- ZINC000003239305
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.24 Å2 | LogP | 2.014 |
| LogS | -4.286 | LogD | 2.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.944 | Pgp substrate | 0.045 |
| HIA | 0.947 | F20 % | 0.0 |
| F30 % | 0.002 | Caco-2 | -4.759 |
| MDCK | -4.829 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.148 | PPB | 93.853 |
| VD | 1.58 | Fu | 1.15 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.468 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.642 | CYP2C19 substrate | 0.812 |
| CYP2C8 substrate | 0.625 | CYP2C9 inhibitor | 0.809 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.855 | CYP2E1 substrate | 0.317 |
| CYP3A4 inhibitor | 0.876 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.369 | CL | 10.268 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.229 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.175 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.098 | IGC50 | 3.176 |
| LC50FM | 4.339 | LC50DM | 4.839 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.838 | NR-AR-LBD | 0.645 |
| NR-AhR | 0.966 | NR-Aromatase | 0.065 |
| NR-ER | 0.794 | NR-ER-LBD | 0.592 |
| NR-PPAR-gamma | 0.848 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.896 | SR-HSE | 0.821 |
| SR-MMP | 0.931 | SR-p53 | 0.849 |
Similar covalent drugs
No similar covalent drugs found for this compound.