Compound information
- Natural Products
- ZC2086745
- Molecular Formula
- C15H16N2OS
- Molecular Weight
- 272.098334132 g/mol
- Structure
-
- IUPAC Name
- (1R,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-ZYHUDNBSSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]3C)n2)cc1
- Source
- ZINC000003333588
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 | 4.253 |
| LogS | -5.08 | LogD | 4.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.936 | Caco-2 | -4.474 |
| MDCK | -4.664 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 91.609 |
| VD | 1.102 | Fu | 1.857 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.739 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.573 | CYP2C19 substrate | 0.789 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.906 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.8 | CYP2E1 substrate | 0.916 |
| CYP3A4 inhibitor | 0.548 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.151 | CL | 7.963 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.432 | Hepatotoxicity | 0.315 |
| Mutagenicity | 0.83 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.098 | Skin Sensitization | 0.294 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.187 | Respiratory Toxicity | 0.159 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.617 | IGC50 | 4.246 |
| LC50FM | 5.392 | LC50DM | 4.925 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.745 | NR-AR-LBD | 0.342 |
| NR-AhR | 0.959 | NR-Aromatase | 0.175 |
| NR-ER | 0.693 | NR-ER-LBD | 0.556 |
| NR-PPAR-gamma | 0.817 | SR-ARE | 0.601 |
| SR-ATAD5 | 0.81 | SR-HSE | 0.193 |
| SR-MMP | 0.964 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.