Compound information
- Natural Products
- ZC2084588
- Molecular Formula
- C15H16N2OS
- Molecular Weight
- 272.098334132 g/mol
- Structure
-
- IUPAC Name
- (1S,2R)-2-methyl-N-[4-(p-tolyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C15H16N2OS/c1-9-3-5-11(6-4-9)13-8-19-15(16-13)17-14(18)12-7-10(12)2/h3-6,8,10,12H,7H2,1-2H3,(H,16,17,18)/t10-,12+/m1/s1
- InChI Key
- IBAKFBQLUUVAOS-PWSUYJOCSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]3C)n2)cc1
- Source
- ZINC000003333586
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 4.293 |
| LogS | -5.002 | LogD | 4.889 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.483 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.917 | Caco-2 | -4.462 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 94.911 |
| VD | 1.088 | Fu | 1.959 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.724 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.659 | CYP2C19 substrate | 0.966 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.629 |
| CYP3A4 inhibitor | 0.304 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.114 | CL | 8.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.105 | Hepatotoxicity | 0.402 |
| Mutagenicity | 0.714 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.064 | Skin Sensitization | 0.114 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.321 | Respiratory Toxicity | 0.211 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.965 | IGC50 | 4.192 |
| LC50FM | 5.667 | LC50DM | 4.892 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.798 | NR-AR-LBD | 0.384 |
| NR-AhR | 0.969 | NR-Aromatase | 0.425 |
| NR-ER | 0.784 | NR-ER-LBD | 0.619 |
| NR-PPAR-gamma | 0.864 | SR-ARE | 0.638 |
| SR-ATAD5 | 0.849 | SR-HSE | 0.697 |
| SR-MMP | 0.974 | SR-p53 | 0.815 |
Similar covalent drugs
No similar covalent drugs found for this compound.