Compound information
- Natural Products
- ZC2816872
- Molecular Formula
- C17H21N3OS
- Molecular Weight
- 315.140533292 g/mol
- Structure
-
- IUPAC Name
- 1-cyclohexyl-3-(5-methyl-4-phenyl-thiazol-2-yl)urea
- InChI
- InChI=1S/C17H21N3OS/c1-12-15(13-8-4-2-5-9-13)19-17(22-12)20-16(21)18-14-10-6-3-7-11-14/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3,(H2,18,19,20,21)
- InChI Key
- SBUUQLALIKYVAQ-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)NC2CCCCC2)nc1-c1ccccc1
- Source
- ZINC000000433862
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 4.465 |
| LogS | -4.699 | LogD | 4.956 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.95 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.869 | Caco-2 | -4.691 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.387 | PPB | 97.642 |
| VD | 1.075 | Fu | 1.984 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.956 | CYP1A2 substrate | 0.573 |
| CYP2A6 substrate | 0.582 | CYP2B6 substrate | 0.781 |
| CYP2C19 inhibitor | 0.987 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.597 | CYP2C9 inhibitor | 0.862 |
| CYP2C9 substrate | 0.084 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.697 | CYP2E1 substrate | 0.139 |
| CYP3A4 inhibitor | 0.371 | CYP3A4 substrate | 0.87 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.334 | CL | 7.737 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 0.199 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.123 | Skin Sensitization | 0.873 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.852 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.187 | IGC50 | 3.829 |
| LC50FM | 5.383 | LC50DM | 5.255 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.724 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.952 | NR-Aromatase | 0.064 |
| NR-ER | 0.615 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.666 | SR-ARE | 0.759 |
| SR-ATAD5 | 0.65 | SR-HSE | 0.136 |
| SR-MMP | 0.936 | SR-p53 | 0.567 |
Similar covalent drugs
No similar covalent drugs found for this compound.