Compound information
- Natural Products
- ZC2082867
- Molecular Formula
- C15H16N2OS
- Molecular Weight
- 272.098334132 g/mol
- Structure
-
- IUPAC Name
- (1R,2S)-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+/m0/s1
- InChI Key
- IBAKFBQLUUVAOS-CMPLNLGQSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@@H]3C)n2)cc1
- Source
- ZINC000003333592
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 | 4.313 |
| LogS | -5.265 | LogD | 4.887 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.362 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.927 | Caco-2 | -4.473 |
| MDCK | -4.664 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.052 | PPB | 87.904 |
| VD | 1.24 | Fu | 1.857 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.758 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.731 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.826 | CYP2C9 inhibitor | 0.785 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.818 |
| CYP3A4 inhibitor | 0.384 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.158 | CL | 9.028 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.254 | Hepatotoxicity | 0.368 |
| Mutagenicity | 0.892 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.066 | Skin Sensitization | 0.087 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.201 | Respiratory Toxicity | 0.083 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.515 | IGC50 | 4.114 |
| LC50FM | 5.478 | LC50DM | 4.747 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.78 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.961 | NR-Aromatase | 0.149 |
| NR-ER | 0.753 | NR-ER-LBD | 0.56 |
| NR-PPAR-gamma | 0.846 | SR-ARE | 0.599 |
| SR-ATAD5 | 0.824 | SR-HSE | 0.279 |
| SR-MMP | 0.97 | SR-p53 | 0.692 |
Similar covalent drugs
No similar covalent drugs found for this compound.