Common name
chlorocyclohexane
IUPAC name
chlorocyclohexane
SMILES
ClC1CCCCC1
Common name
chlorocyclohexane
IUPAC name
chlorocyclohexane
SMILES
ClC1CCCCC1
INCHI
InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
FORMULA
C6H11Cl
Common name
chlorocyclohexane
IUPAC name
chlorocyclohexane
Molecular weight
118.605
clogP
2.719
clogS
-1.881
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00222 | Pimecrolimus |
|
Anti-Inflammatory Agents, Non-Steroidal; Dermatologic Agents; Immunosuppressive Agents; Calcineurin Inhibitors; Dermatologicals; Agents for Dermatitis, Excluding Corticosteroids; CYP3A4 Inhibitors; | For treatment of mild to moderate atopic dermatitis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 7std_ligand_1_3.mol2 | 7std | 0.733333 | -7.01 | [C@@H]1([C@H](C1(Cl)Cl)C)CC | 8 |
| 2std_ligand_1_3.mol2 | 2std | 0.733333 | -6.96 | C(C)[C@H]1[C@H](C1(Cl)Cl)C | 8 |
| 2gde_ligand_2_46.mol2 | 2gde | 0.538462 | -5.82 | C[C@H](Cl)C(C)C | 6 |
| 6std_ligand_frag_3.mol2 | 6std | 0.533333 | -6.55 | C1[C@H](C1(Cl)Cl)C | 6 |
| 7std_ligand_frag_3.mol2 | 7std | 0.533333 | -6.53 | C1[C@H](C1(Cl)Cl)C | 6 |
| 2std_ligand_frag_3.mol2 | 2std | 0.533333 | -6.48 | C1[C@H](C1(Cl)Cl)C | 6 |
| 2ooh_ligand_frag_2.mol2 | 2ooh | 0.461538 | -7.04 | C1CCCCC1 | 6 |
| 1tl3_ligand_frag_0.mol2 | 1tl3 | 0.461538 | -6.90 | C1CCCCC1 | 6 |
| 1tkt_ligand_frag_0.mol2 | 1tkt | 0.461538 | -6.88 | C1CCCCC1 | 6 |
349 ,
35
