Compound information
- Natural Products
- ZC2074635
- Molecular Formula
- C13H13ClN2OS
- Molecular Weight
- 280.043711716 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[4-(p-tolyl)thiazol-2-yl]propanamide
- InChI
- InChI=1S/C13H13ClN2OS/c1-8-3-5-10(6-4-8)11-7-18-13(15-11)16-12(17)9(2)14/h3-7,9H,1-2H3,(H,15,16,17)/t9-/m1/s1
- InChI Key
- TUYKCGYKNFKCRZ-SECBINFHSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)[C@@H](C)Cl)n2)cc1
- Source
- ZINC000003268085
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 | 4.072 |
| LogS | -4.92 | LogD | 4.522 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.388 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.961 | Caco-2 | -4.535 |
| MDCK | -4.695 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 92.542 |
| VD | 1.324 | Fu | 1.892 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.663 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.583 | CYP2E1 substrate | 0.771 |
| CYP3A4 inhibitor | 0.444 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.163 | CL | 9.028 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.443 |
| Mutagenicity | 0.676 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.05 | Skin Sensitization | 0.642 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.588 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.474 | IGC50 | 4.151 |
| LC50FM | 5.824 | LC50DM | 4.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.698 | NR-AR-LBD | 0.347 |
| NR-AhR | 0.96 | NR-Aromatase | 0.108 |
| NR-ER | 0.776 | NR-ER-LBD | 0.5 |
| NR-PPAR-gamma | 0.836 | SR-ARE | 0.635 |
| SR-ATAD5 | 0.806 | SR-HSE | 0.173 |
| SR-MMP | 0.95 | SR-p53 | 0.671 |
Similar covalent drugs
No similar covalent drugs found for this compound.