Drug Information

Drug ID:  NPD314
Drug Name:  Ephedrine
Molecular Formula:  C10H15NO
Canonical SMILES:  CN[C@H]([C@@H](c1ccccc1)O)C
Standard InCHI:  "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1"
Standard InCHIKey:  KWGRBVOPPLSCSI-WPRPVWTQSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD314

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC147000
High Similarity 1.0 NPC226778
High Similarity 1.0 NPC304078
High Similarity 1.0 NPC304761
High Similarity 1.0 NPC286400
High Similarity 1.0 NPC599866
High Similarity 1.0 NPC606653
High Similarity 1.0 NPC607075
High Similarity 1.0 NPC611822
High Similarity 0.96 NPC150254
Remote Similarity 0.6667 NPC164514
Remote Similarity 0.6667 NPC303611
Remote Similarity 0.6667 NPC108606
Remote Similarity 0.6667 NPC199972
Remote Similarity 0.6667 NPC603328
Remote Similarity 0.6667 NPC611672
Remote Similarity 0.56 NPC103326
Remote Similarity 0.56 NPC99394
Remote Similarity 0.56 NPC87299
Remote Similarity 0.5161 NPC327226
Remote Similarity 0.5161 NPC503351

Drug Structure

External Identifiers

TTD   DAP000228
DrugBank   DB01364
ChEMBL   CHEMBL211456
IUPHAR/BPS   556
PharmaGKB   PA449466
KEGG Drug   D00124
PubChem CID   9294
ChEBI   15407
CAS Number  299-42-3

Drug Properties

Molecular Weight  165.12
ALogP  -0.8279
MLogP  2.34
XLogP  2.52
HDA  2
HBD  2
Rotatable Bonds  6
TPSA  32.26
RO5 Violation  0