Drug Information

Drug ID:  NPD9616
Drug Name:  Phenylephrine
Molecular Formula:  C9H13NO2
Canonical SMILES:  CNC[C@@H](c1cccc(c1)O)O
Standard InCHI:  "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1"
Standard InCHIKey:  SONNWYBIRXJNDC-VIFPVBQESA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9616

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 NPC137096
High Similarity 1.0 NPC612014
Remote Similarity 0.6765 NPC323775
Remote Similarity 0.6765 NPC236347
Remote Similarity 0.6765 NPC599888
Remote Similarity 0.6765 NPC611709
Remote Similarity 0.6667 NPC124830
Remote Similarity 0.6667 NPC213
Remote Similarity 0.6667 NPC10286
Remote Similarity 0.6667 NPC604424
Remote Similarity 0.6667 NPC609563
Remote Similarity 0.625 NPC327226
Remote Similarity 0.625 NPC503351

Drug Structure

External Identifiers

TTD   DAP000224; DIB013991
DrugBank   DB00388
ChEMBL   CHEMBL1215
IUPHAR/BPS   485
PharmaGKB   PA450935
KEGG Drug  
PubChem CID   6041
ChEBI   8093
CAS Number  59-42-7

Drug Properties

Molecular Weight  167.09
ALogP  -1.2775
MLogP  2.12
XLogP  0.464
HDA  2
HBD  3
Rotatable Bonds  6
TPSA  52.49
RO5 Violation  0