Compound information
- Natural Products
- ZC2830099
- Molecular Formula
- C17H21N3OS
- Molecular Weight
- 315.140533292 g/mol
- Structure
-
- IUPAC Name
- 1-cyclohexyl-3-[4-(p-tolyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C17H21N3OS/c1-12-7-9-13(10-8-12)15-11-22-17(19-15)20-16(21)18-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H2,18,19,20,21)
- InChI Key
- VKKYYWZZJPJVGT-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)NC3CCCCC3)n2)cc1
- Source
- ZINC000008319009
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 | 4.951 |
| LogS | -5.057 | LogD | 5.083 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.344 | Pgp substrate | 0.547 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.881 | Caco-2 | -4.616 |
| MDCK | -4.79 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.061 | PPB | 97.456 |
| VD | 1.03 | Fu | 1.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.971 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.528 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.72 | CYP2C9 inhibitor | 0.793 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.875 | CYP2E1 substrate | 0.172 |
| CYP3A4 inhibitor | 0.389 | CYP3A4 substrate | 0.911 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.236 | CL | 5.741 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.448 | Hepatotoxicity | 0.628 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.205 | Skin Sensitization | 0.895 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.449 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.004 | IGC50 | 4.04 |
| LC50FM | 5.459 | LC50DM | 5.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.701 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.947 | NR-Aromatase | 0.092 |
| NR-ER | 0.731 | NR-ER-LBD | 0.504 |
| NR-PPAR-gamma | 0.763 | SR-ARE | 0.814 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.15 |
| SR-MMP | 0.963 | SR-p53 | 0.624 |
Similar covalent drugs
No similar covalent drugs found for this compound.