Compound information
- Natural Products
- ZC860213
- Molecular Formula
- C14H11N3O5S
- Molecular Weight
- 333.041941452 g/mol
- Structure
-
- IUPAC Name
- (1S,2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-nitro-cyclopropanecarboxamide
- InChI
- InChI=1S/C14H11N3O5S/c18-13(8-4-10(8)17(19)20)16-14-15-9(5-23-14)7-1-2-11-12(3-7)22-6-21-11/h1-3,5,8,10H,4,6H2,(H,15,16,18)/t8-,10-/m0/s1
- InChI Key
- SDSLMJOQQGAZIC-WPRPVWTQSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H]1C[C@@H]1[N+](=O)[O-]
- Source
- ZINC000044311513
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 103.59 Å2 | LogP | 2.817 |
| LogS | -4.582 | LogD | 2.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.041 |
| HIA | 0.961 | F20 % | 0.94 |
| F30 % | 0.462 | Caco-2 | -4.933 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 92.116 |
| VD | 0.649 | Fu | 1.248 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.674 | CYP2B6 substrate | 0.804 |
| CYP2C19 inhibitor | 0.182 | CYP2C19 substrate | 0.988 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.857 | CYP2E1 substrate | 0.638 |
| CYP3A4 inhibitor | 0.375 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.266 | CL | 11.564 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.677 |
| Mutagenicity | 0.527 | Rat Oral Acute Toxicity | 0.379 |
| FDAMDD | 0.241 | Skin Sensitization | 0.049 |
| Carcinogenicity | 0.814 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.436 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.195 | IGC50 | 4.032 |
| LC50FM | 3.452 | LC50DM | 5.825 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.866 | NR-AR-LBD | 0.569 |
| NR-AhR | 0.973 | NR-Aromatase | 0.098 |
| NR-ER | 0.727 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.753 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.897 | SR-HSE | 0.5 |
| SR-MMP | 0.93 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.