Compound information
- Natural Products
- ZC2868482
- Molecular Formula
- C15H12ClN3O2S
- Molecular Weight
- 333.033875304 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C15H12ClN3O2S/c1-21-11-5-6-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20)
- InChI Key
- YSSLVVFGCLMODW-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
- Source
- ZINC000008974636
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.301 |
| LogS | -5.551 | LogD | 4.453 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.5 | Pgp substrate | 0.107 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.787 | Caco-2 | -4.812 |
| MDCK | -4.554 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.045 | PPB | 99.752 |
| VD | 0.66 | Fu | 2.049 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.591 | CYP2B6 substrate | 0.639 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.943 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.655 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.989 |
| CYP2D6 substrate | 0.798 | CYP2E1 substrate | 0.736 |
| CYP3A4 inhibitor | 0.836 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.408 | CL | 8.141 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.838 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.291 | Skin Sensitization | 0.766 |
| Carcinogenicity | 0.087 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.723 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.44 | IGC50 | 3.643 |
| LC50FM | 5.126 | LC50DM | 5.971 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.726 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.994 | NR-Aromatase | 0.047 |
| NR-ER | 0.825 | NR-ER-LBD | 0.486 |
| NR-PPAR-gamma | 0.746 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.822 | SR-HSE | 0.119 |
| SR-MMP | 0.98 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.