Compound information
- Natural Products
- ZC2176470
- Molecular Formula
- C17H17N3O3S
- Molecular Weight
- 343.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenoxy)ethyl]urea
- InChI
- InChI=1S/C17H17N3O3S/c1-22-12-6-8-13(9-7-12)23-11-10-18-16(21)20-17-19-14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3,(H2,18,19,20,21)
- InChI Key
- FGLMOWVHXWJBEB-UHFFFAOYSA-N
- SMILES
- COc1ccc(OCCNC(=O)Nc2nc3ccccc3s2)cc1
- Source
- ZINC000010204320
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 3.56 |
| LogS | -4.766 | LogD | 4.052 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.247 |
| HIA | 0.958 | F20 % | 0.985 |
| F30 % | 0.017 | Caco-2 | -4.907 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 96.61 |
| VD | 0.644 | Fu | 1.666 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.69 | CYP2B6 substrate | 0.788 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.947 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.353 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.839 |
| CYP3A4 inhibitor | 0.841 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.276 | CL | 10.622 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.093 | Hepatotoxicity | 0.295 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.118 | Skin Sensitization | 0.923 |
| Carcinogenicity | 0.305 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.482 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.454 | IGC50 | 3.223 |
| LC50FM | 4.471 | LC50DM | 5.185 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.699 | NR-AR-LBD | 0.33 |
| NR-AhR | 0.989 | NR-Aromatase | 0.029 |
| NR-ER | 0.822 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.522 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.8 | SR-HSE | 0.099 |
| SR-MMP | 0.899 | SR-p53 | 0.796 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.