Compound information
- Natural Products
- ZC2006038
- Molecular Formula
- C18H28ClN3O4S
- Molecular Weight
- 417.148905056 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-[2-[(1S,2R)-2-methylcyclohexoxy]ethyl]urea
- InChI
- InChI=1S/C18H28ClN3O4S/c1-13-6-4-5-7-16(13)26-11-10-20-18(23)21-14-8-9-15(19)17(12-14)27(24,25)22(2)3/h8-9,12-13,16H,4-7,10-11H2,1-3H3,(H2,20,21,23)/t13-,16+/m1/s1
- InChI Key
- WQXDGGVZAMNFDM-CJNGLKHVSA-N
- SMILES
- C[C@@H]1CCCC[C@@H]1OCCNC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000045956012
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 3.477 |
| LogS | -4.288 | LogD | 3.656 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.294 | Pgp substrate | 0.968 |
| HIA | 0.958 | F20 % | 0.993 |
| F30 % | 0.292 | Caco-2 | -5.025 |
| MDCK | -5.269 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 97.707 |
| VD | 0.974 | Fu | 1.557 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.485 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.415 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.914 |
| CYP3A4 inhibitor | 0.61 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 9.319 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.187 |
| FDAMDD | 0.304 | Skin Sensitization | 0.064 |
| Carcinogenicity | 0.229 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.173 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.042 | IGC50 | 2.307 |
| LC50FM | 3.676 | LC50DM | 4.267 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.241 | NR-Aromatase | 0.951 |
| NR-ER | 0.314 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.445 | SR-ARE | 0.692 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.095 |
| SR-MMP | 0.933 | SR-p53 | 0.38 |
Similar covalent drugs
No similar covalent drugs found for this compound.