Compound information
- Natural Products
- ZC2008406
- Molecular Formula
- C18H28ClN3O4S
- Molecular Weight
- 417.148905056 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-[2-[(1R,2S)-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+/m0/s1
- InChI Key
- WQXDGGVZAMNFDM-XJKSGUPXSA-N
- SMILES
- C[C@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000045956020
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 | 3.39 |
| LogS | -4.277 | LogD | 3.592 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.191 | Pgp substrate | 0.967 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.561 | Caco-2 | -5.102 |
| MDCK | -5.301 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 98.045 |
| VD | 0.965 | Fu | 1.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.617 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.458 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.249 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.812 |
| CYP3A4 inhibitor | 0.691 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.316 | CL | 8.856 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.183 |
| FDAMDD | 0.263 | Skin Sensitization | 0.029 |
| Carcinogenicity | 0.17 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.091 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.081 | IGC50 | 2.075 |
| LC50FM | 3.71 | LC50DM | 4.133 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.183 | NR-Aromatase | 0.92 |
| NR-ER | 0.313 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.426 | SR-ARE | 0.679 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.105 |
| SR-MMP | 0.881 | SR-p53 | 0.359 |
Similar covalent drugs
No similar covalent drugs found for this compound.