Compound information
- Natural Products
- ZC1726388
- Molecular Formula
- C11H9FN2O2S
- Molecular Weight
- 252.036876748 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-(4-fluorophenyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C11H9FN2O2S/c1-16-11(15)14-10-13-9(6-17-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14,15)
- InChI Key
- HSXKZLKLIDFJER-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1nc(-c2ccc(F)cc2)cs1
- Source
- ZINC000000473521
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.278 |
| LogS | -3.748 | LogD | 4.093 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.347 | Pgp substrate | 0.002 |
| HIA | 0.957 | F20 % | 0.994 |
| F30 % | 0.829 | Caco-2 | -4.444 |
| MDCK | -4.64 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.105 | PPB | 96.542 |
| VD | 0.849 | Fu | 1.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.629 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.565 |
| CYP2C9 substrate | 0.936 | CYP2D6 inhibitor | 0.12 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.551 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.161 | CL | 8.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.696 |
| Mutagenicity | 0.965 | Rat Oral Acute Toxicity | 0.128 |
| FDAMDD | 0.118 | Skin Sensitization | 0.213 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.217 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.589 | IGC50 | 3.345 |
| LC50FM | 5.289 | LC50DM | 6.605 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.748 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.979 | NR-Aromatase | 0.086 |
| NR-ER | 0.864 | NR-ER-LBD | 0.534 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.857 | SR-HSE | 0.412 |
| SR-MMP | 0.966 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.