Compound information
- Natural Products
- ZC3069751
- Molecular Formula
- C18H16N2OS2
- Molecular Weight
- 340.070405132 g/mol
- Structure
-
- IUPAC Name
- 3-cyclopropyl-N-[4-(p-tolyl)thiazol-2-yl]thiophene-2-carboxamide
- InChI
- InChI=1S/C18H16N2OS2/c1-11-2-4-13(5-3-11)15-10-23-18(19-15)20-17(21)16-14(8-9-22-16)12-6-7-12/h2-5,8-10,12H,6-7H2,1H3,(H,19,20,21)
- InChI Key
- LDNDENRTFGPJOV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)c3sccc3C3CC3)n2)cc1
- Source
- ZINC000060476768
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 5.239 |
| LogS | -5.614 | LogD | 5.223 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.979 | Pgp substrate | 0.005 |
| HIA | 0.956 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.617 |
| MDCK | -4.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.493 |
| VD | 0.956 | Fu | 1.789 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.47 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.972 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.192 |
| CYP3A4 inhibitor | 0.519 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.064 | CL | 3.222 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.084 | Hepatotoxicity | 0.353 |
| Mutagenicity | 0.069 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.094 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.22 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.61 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.405 | IGC50 | 4.585 |
| LC50FM | 3.376 | LC50DM | 5.742 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.873 | NR-AR-LBD | 0.542 |
| NR-AhR | 0.988 | NR-Aromatase | 0.639 |
| NR-ER | 0.928 | NR-ER-LBD | 0.815 |
| NR-PPAR-gamma | 0.943 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.916 | SR-HSE | 0.855 |
| SR-MMP | 0.985 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.