Compound information
- Natural Products
- ZC2873925
- Molecular Formula
- C20H16N2O3S
- Molecular Weight
- 364.088163372 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C20H16N2O3S/c23-19(12-1-2-12)21-15-6-3-13(4-7-15)20-22-16(10-26-20)14-5-8-17-18(9-14)25-11-24-17/h3-10,12H,1-2,11H2,(H,21,23)
- InChI Key
- AERRVFDDZMQTJN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1)C1CC1
- Source
- ZINC000011180919
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 5 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 4.573 |
| LogS | -5.243 | LogD | 3.745 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.14 | Pgp substrate | 0.033 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.805 | Caco-2 | -4.822 |
| MDCK | -5.116 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 99.183 |
| VD | 1.319 | Fu | 1.269 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.792 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.238 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.786 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.783 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.25 |
| CYP3A4 inhibitor | 0.979 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.141 | CL | 14.102 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.804 |
| Mutagenicity | 0.928 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.142 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.906 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.209 | IGC50 | 4.421 |
| LC50FM | 2.802 | LC50DM | 5.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.943 | NR-AR-LBD | 0.7 |
| NR-AhR | 0.96 | NR-Aromatase | 0.721 |
| NR-ER | 0.918 | NR-ER-LBD | 0.831 |
| NR-PPAR-gamma | 0.951 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.941 | SR-HSE | 0.895 |
| SR-MMP | 0.916 | SR-p53 | 0.92 |
Similar covalent drugs
No similar covalent drugs found for this compound.