Compound information
- Natural Products
- ZC2074102
- Molecular Formula
- C13H13ClN2OS
- Molecular Weight
- 280.043711716 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- TVRBFTQMQIHTOH-QMMMGPOBSA-N
- SMILES
- Cc1sc(NC(=O)[C@H](C)Cl)nc1-c1ccccc1
- Source
- ZINC000013609299
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 | 3.618 |
| LogS | -4.777 | LogD | 4.41 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.233 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.987 |
| F30 % | 0.939 | Caco-2 | -4.536 |
| MDCK | -4.664 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.329 | PPB | 96.978 |
| VD | 1.026 | Fu | 1.899 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.825 | CYP2B6 substrate | 0.818 |
| CYP2C19 inhibitor | 0.649 | CYP2C19 substrate | 0.944 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.544 | CYP2E1 substrate | 0.378 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.26 | CL | 11.316 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.891 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.149 |
| FDAMDD | 0.041 | Skin Sensitization | 0.887 |
| Carcinogenicity | 0.13 | Eye Corrosion | 0.021 |
| Eye Irritation | 0.063 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.749 | IGC50 | 3.964 |
| LC50FM | 5.794 | LC50DM | 6.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.77 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.971 | NR-Aromatase | 0.23 |
| NR-ER | 0.749 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.811 | SR-ARE | 0.424 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.235 |
| SR-MMP | 0.933 | SR-p53 | 0.761 |
Similar covalent drugs
No similar covalent drugs found for this compound.