Compound information
- Natural Products
- ZC2837740
- Molecular Formula
- C20H18N2OS
- Molecular Weight
- 334.113984196 g/mol
- Structure
-
- IUPAC Name
- (1R,2S)-N-(5-methyl-4-phenyl-thiazol-2-yl)-2-phenyl-cyclopropanecarboxamide
- InChI
- InChI=1S/C20H18N2OS/c1-13-18(15-10-6-3-7-11-15)21-20(24-13)22-19(23)17-12-16(17)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
- InChI Key
- OIHCVXXZJIHZQS-IAGOWNOFSA-N
- SMILES
- Cc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)nc1-c1ccccc1
- Source
- ZINC000000028425
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 4.816 |
| LogS | -5.464 | LogD | 5.255 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.016 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.908 | Caco-2 | -4.599 |
| MDCK | -4.605 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 98.368 |
| VD | 1.303 | Fu | 1.908 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.993 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.647 | CYP2E1 substrate | 0.796 |
| CYP3A4 inhibitor | 0.213 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.176 | CL | 9.715 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.141 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.123 |
| FDAMDD | 0.601 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.082 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.171 | Respiratory Toxicity | 0.659 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.481 | IGC50 | 4.138 |
| LC50FM | 5.685 | LC50DM | 5.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.784 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.97 | NR-Aromatase | 0.817 |
| NR-ER | 0.833 | NR-ER-LBD | 0.596 |
| NR-PPAR-gamma | 0.872 | SR-ARE | 0.624 |
| SR-ATAD5 | 0.842 | SR-HSE | 0.234 |
| SR-MMP | 0.95 | SR-p53 | 0.735 |
Similar covalent drugs
No similar covalent drugs found for this compound.