Compound information
- Natural Products
- ZC2083103
- Molecular Formula
- C16H15N3OS
- Molecular Weight
- 297.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-benzyl-3-(2-methyl-1,3-benzothiazol-6-yl)urea
- InChI
- InChI=1S/C16H15N3OS/c1-11-18-14-8-7-13(9-15(14)21-11)19-16(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,19,20)
- InChI Key
- OCMLQLOOLNQOMP-UHFFFAOYSA-N
- SMILES
- Cc1nc2ccc(NC(=O)NCc3ccccc3)cc2s1
- Source
- ZINC000004695411
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 3.385 |
| LogS | -4.286 | LogD | 3.58 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.554 | Pgp substrate | 0.182 |
| HIA | 0.964 | F20 % | 0.985 |
| F30 % | 0.397 | Caco-2 | -4.733 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.705 | PPB | 98.44 |
| VD | 0.671 | Fu | 1.589 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.898 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.913 | CYP2C9 inhibitor | 0.782 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.223 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.578 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.492 | CL | 6.712 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.135 | Hepatotoxicity | 0.733 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.454 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.233 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.761 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.766 | IGC50 | 3.779 |
| LC50FM | 4.259 | LC50DM | 3.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.384 |
| NR-AhR | 0.981 | NR-Aromatase | 0.04 |
| NR-ER | 0.738 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.691 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.723 | SR-HSE | 0.078 |
| SR-MMP | 0.808 | SR-p53 | 0.711 |
Similar covalent drugs
No similar covalent drugs found for this compound.