Compound information
- Natural Products
- ZC2017449
- Molecular Formula
- C18H28ClN3O4S
- Molecular Weight
- 417.148905056 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-[2-[(1R,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-CZUORRHYSA-N
- SMILES
- C[C@@H]1CCCC[C@H]1OCCNC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000045956018
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 | 3.465 |
| LogS | -4.247 | LogD | 3.743 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.965 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.608 | Caco-2 | -5.03 |
| MDCK | -5.333 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 97.591 |
| VD | 0.606 | Fu | 1.272 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.583 |
| CYP2A6 substrate | 0.66 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.663 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.402 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.495 |
| CYP3A4 inhibitor | 0.433 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.275 | CL | 8.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.245 |
| FDAMDD | 0.277 | Skin Sensitization | 0.134 |
| Carcinogenicity | 0.062 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.142 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.045 | IGC50 | 2.342 |
| LC50FM | 3.312 | LC50DM | 4.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.134 | NR-Aromatase | 0.922 |
| NR-ER | 0.294 | NR-ER-LBD | 0.363 |
| NR-PPAR-gamma | 0.36 | SR-ARE | 0.674 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.091 |
| SR-MMP | 0.892 | SR-p53 | 0.248 |
Similar covalent drugs
No similar covalent drugs found for this compound.