Compound information
- Natural Products
- ZC2074978
- Molecular Formula
- C13H13ClN2OS
- Molecular Weight
- 280.043711716 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-(5-methyl-4-phenyl-thiazol-2-yl)propanamide
- InChI
- InChI=1S/C13H13ClN2OS/c1-8(14)12(17)16-13-15-11(9(2)18-13)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,16,17)/t8-/m1/s1
- InChI Key
- TVRBFTQMQIHTOH-MRVPVSSYSA-N
- SMILES
- Cc1sc(NC(=O)[C@@H](C)Cl)nc1-c1ccccc1
- Source
- ZINC000013609295
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 3.609 |
| LogS | -4.602 | LogD | 4.359 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.01 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.959 | Caco-2 | -4.563 |
| MDCK | -4.627 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.215 | PPB | 96.207 |
| VD | 0.835 | Fu | 1.917 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.773 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.987 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.247 | CYP2E1 substrate | 0.85 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.274 | CL | 10.715 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.572 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.05 | Skin Sensitization | 0.863 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.891 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 3.907 |
| LC50FM | 5.785 | LC50DM | 5.082 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.698 | NR-AR-LBD | 0.305 |
| NR-AhR | 0.961 | NR-Aromatase | 0.153 |
| NR-ER | 0.698 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.761 | SR-ARE | 0.509 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.104 |
| SR-MMP | 0.882 | SR-p53 | 0.609 |
Similar covalent drugs
No similar covalent drugs found for this compound.