Compound information
- Natural Products
- ZC2838821
- Molecular Formula
- C20H18N2OS
- Molecular Weight
- 334.113984196 g/mol
- Structure
-
- IUPAC Name
- (1R,2R)-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+/m0/s1
- InChI Key
- OIHCVXXZJIHZQS-DLBZAZTESA-N
- SMILES
- Cc1sc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)nc1-c1ccccc1
- Source
- ZINC000000028423
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 | 4.634 |
| LogS | -4.824 | LogD | 5.055 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.011 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.925 | Caco-2 | -4.589 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.093 | PPB | 97.88 |
| VD | 1.317 | Fu | 1.936 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.847 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.98 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.082 |
| CYP2D6 substrate | 0.489 | CYP2E1 substrate | 0.836 |
| CYP3A4 inhibitor | 0.326 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.225 | CL | 8.467 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.111 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.273 | Skin Sensitization | 0.029 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.201 | Respiratory Toxicity | 0.738 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.836 | IGC50 | 4.367 |
| LC50FM | 5.792 | LC50DM | 5.448 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.714 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.968 | NR-Aromatase | 0.465 |
| NR-ER | 0.749 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.763 | SR-ARE | 0.599 |
| SR-ATAD5 | 0.82 | SR-HSE | 0.187 |
| SR-MMP | 0.935 | SR-p53 | 0.706 |
Similar covalent drugs
No similar covalent drugs found for this compound.