Compound information
- Natural Products
- ZC2038338
- Molecular Formula
- C13H14N2S
- Molecular Weight
- 230.087769448 g/mol
- Structure
-
- IUPAC Name
- N-cyclopropyl-5-methyl-4-phenyl-thiazol-2-amine
- InChI
- InChI=1S/C13H14N2S/c1-9-12(10-5-3-2-4-6-10)15-13(16-9)14-11-7-8-11/h2-6,11H,7-8H2,1H3,(H,14,15)
- InChI Key
- LTKDBCFVQZYAIQ-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC2CC2)nc1-c1ccccc1
- Source
- ZINC000011180161
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 24.92 Å2 | LogP | 3.996 |
| LogS | -4.179 | LogD | 4.577 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.935 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.873 | Caco-2 | -4.649 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 92.424 |
| VD | 1.596 | Fu | 1.805 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.57 | CYP2C9 inhibitor | 0.626 |
| CYP2C9 substrate | 0.76 | CYP2D6 inhibitor | 0.177 |
| CYP2D6 substrate | 0.883 | CYP2E1 substrate | 0.122 |
| CYP3A4 inhibitor | 0.235 | CYP3A4 substrate | 0.449 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.073 | CL | 10.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.323 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.226 |
| FDAMDD | 0.14 | Skin Sensitization | 0.958 |
| Carcinogenicity | 0.053 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.138 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.422 | IGC50 | 3.96 |
| LC50FM | 4.956 | LC50DM | 4.441 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.795 | NR-AR-LBD | 0.338 |
| NR-AhR | 0.972 | NR-Aromatase | 0.125 |
| NR-ER | 0.797 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.791 | SR-ARE | 0.535 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.613 |
| SR-MMP | 0.948 | SR-p53 | 0.578 |
Similar covalent drugs
No similar covalent drugs found for this compound.