Compound information
- Natural Products
- ZC3154801
- Molecular Formula
- C20H13Cl2N3OS
- Molecular Weight
- 413.015638396 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-[4-(2-naphthyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C20H13Cl2N3OS/c21-16-8-7-15(10-17(16)22)23-19(26)25-20-24-18(11-27-20)14-6-5-12-3-1-2-4-13(12)9-14/h1-11H,(H2,23,24,25,26)
- InChI Key
- JGIJZXSOQXZLQC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000003183509
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 6.376 |
| LogS | -6.742 | LogD | 5.5 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.44 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.904 | Caco-2 | -5.076 |
| MDCK | -4.723 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 97.351 |
| VD | 0.937 | Fu | 1.991 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.965 | CYP1A2 substrate | 0.86 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.718 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.227 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.847 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.702 |
| CYP3A4 inhibitor | 0.293 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.242 | CL | 4.692 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.121 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.204 | Skin Sensitization | 0.912 |
| Carcinogenicity | 0.19 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.779 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 3.123 | IGC50 | 4.618 |
| LC50FM | 4.785 | LC50DM | 6.672 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.793 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.991 | NR-Aromatase | 0.311 |
| NR-ER | 0.895 | NR-ER-LBD | 0.808 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.853 | SR-HSE | 0.388 |
| SR-MMP | 0.977 | SR-p53 | 0.925 |
Similar covalent drugs
No similar covalent drugs found for this compound.