Compound information
- Natural Products
- ZC2377708
- Molecular Formula
- C16H15N3O2S
- Molecular Weight
- 313.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(p-tolyl)urea
- InChI
- InChI=1S/C16H15N3O2S/c1-10-3-5-11(6-4-10)17-15(20)19-16-18-13-8-7-12(21-2)9-14(13)22-16/h3-9H,1-2H3,(H2,17,18,19,20)
- InChI Key
- LIIXYVAFMDIQBG-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3ccc(C)cc3)sc2c1
- Source
- ZINC000009090076
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 4.1 |
| LogS | -5.48 | LogD | 4.347 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.892 | Pgp substrate | 0.748 |
| HIA | 0.959 | F20 % | 0.992 |
| F30 % | 0.637 | Caco-2 | -4.737 |
| MDCK | -4.49 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.065 | PPB | 100.755 |
| VD | 0.621 | Fu | 2.013 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.874 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.933 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.872 | CYP2C9 inhibitor | 0.602 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.734 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.872 |
| CYP3A4 inhibitor | 0.623 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.439 | CL | 8.37 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.494 |
| Mutagenicity | 0.176 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.311 | Skin Sensitization | 0.936 |
| Carcinogenicity | 0.36 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.582 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.1 | IGC50 | 3.685 |
| LC50FM | 4.969 | LC50DM | 5.677 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.71 | NR-AR-LBD | 0.377 |
| NR-AhR | 0.994 | NR-Aromatase | 0.052 |
| NR-ER | 0.82 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.739 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.821 | SR-HSE | 0.118 |
| SR-MMP | 0.976 | SR-p53 | 0.865 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.