Compound information
- Natural Products
- ZC2112836
- Molecular Formula
- C16H15N3O2S
- Molecular Weight
- 313.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C16H15N3O2S/c1-21-12-8-6-11(7-9-12)10-17-15(20)19-16-18-13-4-2-3-5-14(13)22-16/h2-9H,10H2,1H3,(H2,17,18,19,20)
- InChI Key
- QSJGYOQTEHNFHF-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nc3ccccc3s2)cc1
- Source
- ZINC000010037288
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 | 3.443 |
| LogS | -4.629 | LogD | 4.058 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.385 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.104 | Caco-2 | -4.624 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.176 | PPB | 100.576 |
| VD | 0.589 | Fu | 1.755 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.871 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.881 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.876 | CYP2C9 inhibitor | 0.936 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.846 |
| CYP3A4 inhibitor | 0.891 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.359 | CL | 8.847 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.799 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.223 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.284 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.325 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.703 | IGC50 | 3.606 |
| LC50FM | 4.401 | LC50DM | 4.437 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.573 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.989 | NR-Aromatase | 0.032 |
| NR-ER | 0.749 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.562 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.777 | SR-HSE | 0.074 |
| SR-MMP | 0.92 | SR-p53 | 0.712 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.