Compound information
- Natural Products
- ZC1212351
- Molecular Formula
- C11H12N2O3S
- Molecular Weight
- 252.056863244 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(6-methoxy-1,3-benzothiazol-2-yl)carbamate
- InChI
- InChI=1S/C11H12N2O3S/c1-3-16-11(14)13-10-12-8-5-4-7(15-2)6-9(8)17-10/h4-6H,3H2,1-2H3,(H,12,13,14)
- InChI Key
- GHIRUMJDKBOSME-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1nc2ccc(OC)cc2s1
- Source
- ZINC000000081076
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 3.088 |
| LogS | -4.075 | LogD | 3.315 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.2 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.351 | Caco-2 | -4.526 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.196 | PPB | 97.662 |
| VD | 0.922 | Fu | 1.377 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.809 |
| CYP2A6 substrate | 0.836 | CYP2B6 substrate | 0.823 |
| CYP2C19 inhibitor | 0.864 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.599 | CYP2C9 inhibitor | 0.411 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.451 | CL | 8.442 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.089 | Hepatotoxicity | 0.25 |
| Mutagenicity | 0.081 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.076 | Skin Sensitization | 0.251 |
| Carcinogenicity | 0.644 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.486 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 3.224 |
| LC50FM | 4.82 | LC50DM | 6.4 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.712 | NR-AR-LBD | 0.474 |
| NR-AhR | 0.992 | NR-Aromatase | 0.067 |
| NR-ER | 0.82 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.79 | SR-ARE | 0.838 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.79 |
| SR-MMP | 0.954 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.