Compound information
- Natural Products
- ZC2831837
- Molecular Formula
- C17H14N2O2S
- Molecular Weight
- 310.077598688 g/mol
- Structure
-
- IUPAC Name
- phenyl N-[4-(p-tolyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C17H14N2O2S/c1-12-7-9-13(10-8-12)15-11-22-16(18-15)19-17(20)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19,20)
- InChI Key
- NUMQEFOHRMPDNE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)Oc3ccccc3)n2)cc1
- Source
- ZINC000000142493
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.754 |
| LogS | -4.928 | LogD | 5.051 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.583 | Pgp substrate | 0.004 |
| HIA | 0.959 | F20 % | 0.994 |
| F30 % | 0.486 | Caco-2 | -4.371 |
| MDCK | -4.625 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 99.551 |
| VD | 0.745 | Fu | 2.001 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.567 | CYP2B6 substrate | 0.806 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.724 |
| CYP2C9 substrate | 0.368 | CYP2D6 inhibitor | 0.089 |
| CYP2D6 substrate | 0.863 | CYP2E1 substrate | 0.644 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.295 | CL | 6.998 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.118 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.95 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.089 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.341 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.524 | IGC50 | 4.146 |
| LC50FM | 5.887 | LC50DM | 6.094 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.787 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.981 | NR-Aromatase | 0.139 |
| NR-ER | 0.936 | NR-ER-LBD | 0.64 |
| NR-PPAR-gamma | 0.897 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.866 | SR-HSE | 0.589 |
| SR-MMP | 0.969 | SR-p53 | 0.805 |
Similar covalent drugs
No similar covalent drugs found for this compound.