Compound information
- Natural Products
- ZC3068370
- Molecular Formula
- C19H15N3O2S
- Molecular Weight
- 349.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(1-naphthyl)urea
- InChI
- InChI=1S/C19H15N3O2S/c1-24-13-9-10-16-17(11-13)25-19(21-16)22-18(23)20-15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H2,20,21,22,23)
- InChI Key
- XGMCYKRHLKWXRB-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1
- Source
- ZINC000001002614
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| 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 | 4.517 |
| LogS | -6.256 | LogD | 4.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.425 | Pgp substrate | 0.036 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.478 | Caco-2 | -4.816 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 99.302 |
| VD | 0.736 | Fu | 2.018 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.883 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.853 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.455 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.895 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.549 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.474 | CL | 6.116 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.87 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.293 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.409 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.72 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.315 | IGC50 | 4.039 |
| LC50FM | 4.557 | LC50DM | 5.327 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.722 | NR-AR-LBD | 0.507 |
| NR-AhR | 0.996 | NR-Aromatase | 0.053 |
| NR-ER | 0.848 | NR-ER-LBD | 0.607 |
| NR-PPAR-gamma | 0.821 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.175 |
| SR-MMP | 0.962 | SR-p53 | 0.9 |
Similar covalent drugs
No similar covalent drugs found for this compound.