Drug Information

Drug ID:  NPD309
Drug Name:  Ephedrine Hydrochloride
Molecular Formula:  C10H15NO.ClH
Canonical SMILES:  CN[C@H]([C@@H](c1ccccc1)O)C.Cl
Standard InCHI:  "InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1"
Standard InCHIKey:  BALXUFOVQVENIU-GNAZCLTHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD309

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 NPC150254
High Similarity 0.96 NPC147000
High Similarity 0.96 NPC226778
High Similarity 0.96 NPC304078
High Similarity 0.96 NPC304761
High Similarity 0.96 NPC286400
High Similarity 0.96 NPC599866
High Similarity 0.96 NPC606653
High Similarity 0.96 NPC607075
High Similarity 0.96 NPC611822
Remote Similarity 0.6429 NPC164514
Remote Similarity 0.6429 NPC303611
Remote Similarity 0.6429 NPC108606
Remote Similarity 0.6429 NPC199972
Remote Similarity 0.6429 NPC603328
Remote Similarity 0.6429 NPC611672
Remote Similarity 0.5385 NPC103326
Remote Similarity 0.5385 NPC99394
Remote Similarity 0.5385 NPC87299

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

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