Compound information
- Natural Products
- ZC3108963
- Molecular Formula
- C20H21N3OS
- Molecular Weight
- 351.140533292 g/mol
- Structure
-
- IUPAC Name
- 1-cyclohexyl-3-[4-(2-naphthyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C20H21N3OS/c24-19(21-17-8-2-1-3-9-17)23-20-22-18(13-25-20)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-13,17H,1-3,8-9H2,(H2,21,22,23,24)
- InChI Key
- VOQNTGZXYVELEH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)NC1CCCCC1
- Source
- ZINC000002736992
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| 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 | 5.526 |
| LogS | -5.772 | LogD | 5.469 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.329 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.733 | Caco-2 | -4.876 |
| MDCK | -4.842 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 98.014 |
| VD | 1.755 | Fu | 1.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.382 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.658 |
| CYP2C8 substrate | 0.686 | CYP2C9 inhibitor | 0.599 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.797 | CYP2E1 substrate | 0.188 |
| CYP3A4 inhibitor | 0.695 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.268 | CL | 5.083 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.378 | Hepatotoxicity | 0.422 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.195 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.758 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.062 | IGC50 | 4.208 |
| LC50FM | 4.922 | LC50DM | 5.481 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.808 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.974 | NR-Aromatase | 0.207 |
| NR-ER | 0.827 | NR-ER-LBD | 0.667 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.263 |
| SR-MMP | 0.95 | SR-p53 | 0.84 |
Similar covalent drugs
No similar covalent drugs found for this compound.