Compound information
- Natural Products
- ZC2190501
- Molecular Formula
- C16H15N3O3S
- Molecular Weight
- 329.08341234 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
- InChI
- InChI=1S/C16H15N3O3S/c1-21-10-7-8-12-14(9-10)23-16(18-12)19-15(20)17-11-5-3-4-6-13(11)22-2/h3-9H,1-2H3,(H2,17,18,19,20)
- InChI Key
- PUCRNHFWTVNVPZ-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3ccccc3OC)sc2c1
- Source
- ZINC000007781610
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 3.723 |
| LogS | -5.414 | LogD | 4.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.129 | Pgp substrate | 0.391 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.485 | Caco-2 | -4.645 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.11 | PPB | 100.288 |
| VD | 0.66 | Fu | 1.758 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.843 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.772 | CYP2C9 inhibitor | 0.718 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.843 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.584 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.523 | CL | 9.651 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.654 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.23 | Skin Sensitization | 0.908 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.59 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.019 | IGC50 | 3.035 |
| LC50FM | 4.851 | LC50DM | 5.292 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.753 | NR-AR-LBD | 0.391 |
| NR-AhR | 0.994 | NR-Aromatase | 0.039 |
| NR-ER | 0.808 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.682 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.833 | SR-HSE | 0.122 |
| SR-MMP | 0.966 | SR-p53 | 0.864 |
Similar covalent drugs
No similar covalent drugs found for this compound.