Compound information
- Natural Products
- ZC1427087
- Molecular Formula
- C17H25N3O3S
- Molecular Weight
- 351.16166266 g/mol
- Structure
-
- IUPAC Name
- 1-cyclohexyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)urea
- InChI
- InChI=1S/C17H25N3O3S/c21-17(18-14-6-2-1-3-7-14)19-15-8-10-16(11-9-15)24(22,23)20-12-4-5-13-20/h8-11,14H,1-7,12-13H2,(H2,18,19,21)
- InChI Key
- GSLLXSHTXJXZOZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)NC1CCCCC1
- Source
- ZINC000005863512
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.287 |
| LogS | -4.236 | LogD | 3.345 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.986 |
| HIA | 0.971 | F20 % | 0.995 |
| F30 % | 0.971 | Caco-2 | -4.707 |
| MDCK | -5.184 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.249 | PPB | 96.249 |
| VD | 1.083 | Fu | 1.032 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.442 |
| CYP2A6 substrate | 0.444 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.839 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.414 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.187 |
| CYP2D6 substrate | 0.676 | CYP2E1 substrate | 0.168 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.908 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.245 | CL | 6.432 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.653 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.217 |
| FDAMDD | 0.251 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.098 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.361 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.188 | IGC50 | 3.212 |
| LC50FM | 1.855 | LC50DM | 3.148 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.038 | NR-Aromatase | 0.852 |
| NR-ER | 0.289 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.755 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.068 |
| SR-MMP | 0.537 | SR-p53 | 0.073 |
Similar covalent drugs
No similar covalent drugs found for this compound.