Compound information
- Natural Products
- ZC2073723
- Molecular Formula
- C13H13ClN2OS
- Molecular Weight
- 280.043711716 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- TUYKCGYKNFKCRZ-VIFPVBQESA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)[C@H](C)Cl)n2)cc1
- Source
- ZINC000003268087
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 | 4.065 |
| LogS | -5.176 | LogD | 4.574 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.891 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.947 | Caco-2 | -4.479 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 92.921 |
| VD | 1.422 | Fu | 1.898 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.675 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.858 | CYP2C9 inhibitor | 0.907 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.817 | CYP2E1 substrate | 0.266 |
| CYP3A4 inhibitor | 0.116 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.15 | CL | 9.292 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.85 |
| Mutagenicity | 0.558 | Rat Oral Acute Toxicity | 0.125 |
| FDAMDD | 0.032 | Skin Sensitization | 0.597 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.73 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.036 | IGC50 | 4.083 |
| LC50FM | 5.972 | LC50DM | 5.121 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.756 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.971 | NR-Aromatase | 0.161 |
| NR-ER | 0.804 | NR-ER-LBD | 0.536 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.604 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.486 |
| SR-MMP | 0.961 | SR-p53 | 0.79 |
Similar covalent drugs
No similar covalent drugs found for this compound.