BUTORPHANOL

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Synonyms
Status
Molecule Category Free-form
ATC N02AF01
UNII QV897JC36D
EPA CompTox DTXSID1022714

Structure

InChI Key IFKLAQQSCNILHL-QHAWAJNXSA-N
Smiles Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChI
InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H29NO2
Molecular Weight 327.47
AlogP 3.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 43.7
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
2.9 14 - 0.12-12 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.9 14 - 0.12-12 -

Related Entries

Cross References

Resources Reference
ChEBI 3242
ChEMBL CHEMBL33986
DrugCentral 454
FDA SRS QV897JC36D
Guide to Pharmacology 7591
KEGG C06863
PharmGKB PA164745398
PubChem 5361092
SureChEMBL SCHEMBL3749
ZINC ZINC000003812988
CONTENTS