Common name
2-[(2S,4aS,8aS)-decalin-2-yl]ethanamine
IUPAC name
2-[(2S,4aS,8aS)-decalin-2-yl]ethanamine
SMILES
C1(CC2C(CC1)CCCC2)CCN
Common name
2-[(2S,4aS,8aS)-decalin-2-yl]ethanamine
IUPAC name
2-[(2S,4aS,8aS)-decalin-2-yl]ethanamine
SMILES
C1(CC2C(CC1)CCCC2)CCN
INCHI
InChI=1S/C12H23N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h10-12H,1-9,13H2/t10-,11+,12+/m1/s1
FORMULA
C12H23N
Common name
2-[(2S,4aS,8aS)-decalin-2-yl]ethanamine
IUPAC name
2-[(2S,4aS,8aS)-decalin-2-yl]ethanamine
Molecular weight
181.318
clogP
2.556
clogS
-2.414
Frequency
0.0003
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
26.02
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01486 | Lanreotide |
|
Antineoplastic Agents; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Somatostatin and Analogues; | Lanreotide is a somatostatin analog approved for treatment of neuroendocrine tumours and acromegaly. (2). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5all_ligand_1_0.mol2 | 5all | 1 | -7.29 | C1[C@H](CCC[C@H]1C[NH3+])C | 9 |
| 4yuw_ligand_frag_0.mol2 | 4yuw | 1 | -7.10 | [NH3+][C@H]1CC[C@@H](CC1)C | 8 |
| 4yuw_ligand.mol2 | 4yuw | 1 | -7.10 | [NH3+][C@H]1CC[C@@H](CC1)C | 9 |
| 2gnj_ligand_1_1.mol2 | 2gnj | 1 | -6.87 | C1CCC(CC1)[C@@H](C)[NH3+] | 9 |
135 ,
14
