Compound information
- Natural Products
- ZC2099511
- Molecular Formula
- C16H15N3O2S
- Molecular Weight
- 313.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C16H15N3O2S/c1-21-12-6-4-5-11(9-12)10-17-15(20)19-16-18-13-7-2-3-8-14(13)22-16/h2-9H,10H2,1H3,(H2,17,18,19,20)
- InChI Key
- YUWMXCKIFUUENA-UHFFFAOYSA-N
- SMILES
- COc1cccc(CNC(=O)Nc2nc3ccccc3s2)c1
- Source
- ZINC000012735891
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 3.441 |
| LogS | -4.596 | LogD | 4.201 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.256 | Pgp substrate | 0.355 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.105 | Caco-2 | -4.62 |
| MDCK | -4.74 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.201 | PPB | 99.536 |
| VD | 0.789 | Fu | 1.8 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.875 |
| CYP2A6 substrate | 0.621 | CYP2B6 substrate | 0.756 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.949 |
| CYP2C8 substrate | 0.822 | CYP2C9 inhibitor | 0.883 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.809 |
| CYP2D6 substrate | 0.91 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.956 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 9.057 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.228 | Skin Sensitization | 0.888 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.39 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.853 | IGC50 | 3.516 |
| LC50FM | 4.324 | LC50DM | 4.958 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.591 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.99 | NR-Aromatase | 0.032 |
| NR-ER | 0.726 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.487 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.772 | SR-HSE | 0.075 |
| SR-MMP | 0.921 | SR-p53 | 0.635 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.