Common name
(1S,2S)-1-chloro-2-methoxy-cyclohexane
IUPAC name
(1S,2S)-1-chloro-2-methoxy-cyclohexane
SMILES
O(C)C1C(CCCC1)Cl
Common name
(1S,2S)-1-chloro-2-methoxy-cyclohexane
IUPAC name
(1S,2S)-1-chloro-2-methoxy-cyclohexane
SMILES
O(C)C1C(CCCC1)Cl
INCHI
InChI=1S/C7H13ClO/c1-9-7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
FORMULA
C7H13ClO
Common name
(1S,2S)-1-chloro-2-methoxy-cyclohexane
IUPAC name
(1S,2S)-1-chloro-2-methoxy-cyclohexane
Molecular weight
148.631
clogP
2.169
clogS
-1.810
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
9.23
Number of Rings
1
Rotatable Bond
1
| 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 |
|---|---|---|---|---|---|
| 2zdm_ligand_2_5.mol2 | 2zdm | 0.653846 | -6.10 | COC1CCCCC1 | 8 |
| 4tv3_ligand_2_13.mol2 | 4tv3 | 0.653846 | -5.92 | C1CC(CCC1)OC | 8 |
| 2exc_ligand_1_5.mol2 | 2exc | 0.653846 | -5.81 | C1CCC(CC1)OC | 8 |
| 4n8d_ligand_2_10.mol2 | 4n8d | 0.653846 | -5.80 | COC1CCCCC1 | 8 |
| 1qpf_ligand_1_5.mol2 | 1qpf | 0.653846 | -5.48 | O(C)C1CCCCC1 | 8 |
| 1qpl_ligand_1_5.mol2 | 1qpl | 0.653846 | -5.44 | C1CC(CCC1)OC | 8 |
| 4nzn_ligand_2_75.mol2 | 4nzn | 0.653846 | -5.36 | C1CCC(CC1)OC | 8 |
| 4nzo_ligand_2_13.mol2 | 4nzo | 0.653846 | -5.33 | C1(CCCCC1)OC | 8 |
101 ,
11
