Responsive image

Common name

(1S,2S,4S)-1-chloro-2-methoxy-4-[(E)-prop-1-enyl]cyclohexane

IUPAC name

(1S,2S,4S)-1-chloro-2-methoxy-4-[(E)-prop-1-enyl]cyclohexane

SMILES

C(=CC)C1CC(C(CC1)Cl)OC

Common name

(1S,2S,4S)-1-chloro-2-methoxy-4-[(E)-prop-1-enyl]cyclohexane

IUPAC name

(1S,2S,4S)-1-chloro-2-methoxy-4-[(E)-prop-1-enyl]cyclohexane

SMILES

C(=CC)C1CC(C(CC1)Cl)OC

INCHI

InChI=1S/C10H17ClO/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-4,8-10H,5-7H2,1-2H3/b4-3+/t8-,9-,10-/m0/s1

FORMULA

C10H17ClO

Responsive image

Common name

(1S,2S,4S)-1-chloro-2-methoxy-4-[(E)-prop-1-enyl]cyclohexane

IUPAC name

(1S,2S,4S)-1-chloro-2-methoxy-4-[(E)-prop-1-enyl]cyclohexane





Molecular weight

188.694

clogP

2.699

clogS

-2.078

Frequency

0.0003





HBond Acceptor

1

HBond Donor

0

Total Polar
Surface Area

9.23

Number of Rings

1

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00222 Pimecrolimus Responsive image 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
1qpl_ligand_2_22.mol2 1qpl 0.756098 -5.75 [C@@H]1(C[C@H](CCC1)OC)/C=C/C 11
3ihz_ligand_2_18.mol2 3ihz 0.704545 -6.63 O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C 12
1fkf_ligand_2_12.mol2 1fkf 0.704545 -6.48 O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C 12
1a7x_ligand_2_35.mol2 1a7x 0.704545 -5.90 O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C 12
4nnr_ligand_2_18.mol2 4nnr 0.704545 -5.75 O(C)[C@@H]1C[C@@H](CC[C@H]1O)/C=C\C 12
1qpl_ligand_3_52.mol2 1qpl 0.704545 -5.69 [C@@H]1(C[C@H]([C@@H](CC1)O)OC)/C=C/C 12
1o9e_ligand_2_17.mol2 1o9e 0.568627 -7.71 O(C)C[C@@H]1C2=C[C@@]3([C@@H](CC[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C 21
3ihz_ligand_1_4.mol2 3ihz 0.547619 -6.66 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1fkf_ligand_1_3.mol2 1fkf 0.547619 -6.43 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
1a7x_ligand_1_5.mol2 1a7x 0.547619 -5.97 [C@@H]1(CC[C@@H](CC1)O)/C=C\C 10
102 , 11