Structure

InChI Key GIJXKZJWITVLHI-PMOLBWCYSA-N
Smile CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2
InChI
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25NO
Molecular Weight 307.44
AlogP 4.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cocaine-Related Disorders 2 D019970 ClinicalTrials
Temporomandibular Joint Disorders 2 D013705 ClinicalTrials
Sciatica 2 D012585 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 86-13-5
ChEBI 3048
ChEMBL CHEMBL1201203
DrugBank DB00245
DrugCentral 333
EPA CompTox DTXSID9022659
FDA SRS 1NHL2J4X8K
Human Metabolome Database HMDB0014390
Guide to Pharmacology 7601
PDB CXQ
SureChEMBL SCHEMBL35388
ZINC ZINC000100036536