Compound information
- Natural Products
- ZC2558564
- Molecular Formula
- C19H23N3O2S
- Molecular Weight
- 357.151097976 g/mol
- Structure
-
- IUPAC Name
- 1-(1-adamantyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
- InChI
- InChI=1S/C19H23N3O2S/c1-24-14-2-3-15-16(7-14)25-18(20-15)21-17(23)22-19-8-11-4-12(9-19)6-13(5-11)10-19/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,20,21,22,23)
- InChI Key
- VFSOFRLJYMOKDC-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)NC34CC5CC(CC(C5)C3)C4)sc2c1
- Source
- ZINC000003892322
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 6 |
| 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 | 4.777 |
| LogS | -6.04 | LogD | 4.882 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.73 | Caco-2 | -4.615 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.232 | PPB | 99.113 |
| VD | 0.981 | Fu | 1.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.061 | CYP1A2 substrate | 0.691 |
| CYP2A6 substrate | 0.575 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.869 |
| CYP2C9 substrate | 0.001 | CYP2D6 inhibitor | 0.356 |
| CYP2D6 substrate | 0.677 | CYP2E1 substrate | 0.097 |
| CYP3A4 inhibitor | 0.171 | CYP3A4 substrate | 0.935 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 6.616 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.385 |
| Mutagenicity | 0.155 | Rat Oral Acute Toxicity | 0.241 |
| FDAMDD | 0.304 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.33 | IGC50 | 3.404 |
| LC50FM | 2.348 | LC50DM | 4.894 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.733 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.851 | NR-Aromatase | 0.055 |
| NR-ER | 0.605 | NR-ER-LBD | 0.486 |
| NR-PPAR-gamma | 0.642 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.748 | SR-HSE | 0.321 |
| SR-MMP | 0.926 | SR-p53 | 0.807 |
Similar covalent drugs
No similar covalent drugs found for this compound.