Compound information
- Natural Products
- ZC1720611
- Molecular Formula
- C14H14N2OS
- Molecular Weight
- 258.082684068 g/mol
- Structure
-
- IUPAC Name
- N-[4-(p-tolyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C14H14N2OS/c1-9-2-4-10(5-3-9)12-8-18-14(15-12)16-13(17)11-6-7-11/h2-5,8,11H,6-7H2,1H3,(H,15,16,17)
- InChI Key
- TWVZLHCCGBGKHJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1
- Source
- ZINC000000269027
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.886 |
| LogS | -4.666 | LogD | 4.604 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.267 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.805 | Caco-2 | -4.441 |
| MDCK | -4.668 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 90.199 |
| VD | 1.085 | Fu | 1.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.617 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.93 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.737 | CYP2E1 substrate | 0.354 |
| CYP3A4 inhibitor | 0.178 | CYP3A4 substrate | 0.47 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.081 | CL | 5.353 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.234 |
| Mutagenicity | 0.358 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.05 | Skin Sensitization | 0.207 |
| Carcinogenicity | 0.16 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.072 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.525 | IGC50 | 3.531 |
| LC50FM | 5.137 | LC50DM | 4.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.785 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.97 | NR-Aromatase | 0.125 |
| NR-ER | 0.867 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.837 | SR-HSE | 0.527 |
| SR-MMP | 0.97 | SR-p53 | 0.739 |
Similar covalent drugs
No similar covalent drugs found for this compound.