Compound information
- Natural Products
- ZC2346928
- Molecular Formula
- C15H12N2O2S
- Molecular Weight
- 284.061948624 g/mol
- Structure
-
- IUPAC Name
- methyl N-[4-(1-naphthyl)thiazol-2-yl]carbamate
- InChI
- InChI=1S/C15H12N2O2S/c1-19-15(18)17-14-16-13(9-20-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,16,17,18)
- InChI Key
- MSNFFISAVVWKEL-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1nc(-c2cccc3ccccc23)cs1
- Source
- ZINC000005526244
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 4.115 |
| LogS | -4.913 | LogD | 4.872 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.177 | Pgp substrate | 0.002 |
| HIA | 0.947 | F20 % | 0.995 |
| F30 % | 0.395 | Caco-2 | -4.44 |
| MDCK | -4.56 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.121 | PPB | 98.521 |
| VD | 0.678 | Fu | 1.768 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.637 | CYP2B6 substrate | 0.797 |
| CYP2C19 inhibitor | 0.788 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.513 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.268 |
| CYP2D6 substrate | 0.874 | CYP2E1 substrate | 0.567 |
| CYP3A4 inhibitor | 0.509 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.387 | CL | 7.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.706 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.137 | Skin Sensitization | 0.841 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.693 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.79 | IGC50 | 3.83 |
| LC50FM | 5.747 | LC50DM | 6.118 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.82 | NR-AR-LBD | 0.42 |
| NR-AhR | 0.99 | NR-Aromatase | 0.116 |
| NR-ER | 0.885 | NR-ER-LBD | 0.613 |
| NR-PPAR-gamma | 0.901 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.672 |
| SR-MMP | 0.961 | SR-p53 | 0.871 |
Similar covalent drugs
No similar covalent drugs found for this compound.