Drug Information

Drug ID:  NPD601
Drug Name:  Isoproterenol
Molecular Formula:  C11H17NO3
Canonical SMILES:  CC(NCC(c1ccc(c(c1)O)O)O)C
Standard InCHI:  "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3"
Standard InCHIKey:  JWZZKOKVBUJMES-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD601

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 NPC483291
High Similarity 1.0 NPC611998
Intermediate Similarity 0.7353 NPC323775
Intermediate Similarity 0.7353 NPC236347
Intermediate Similarity 0.7353 NPC599888
Intermediate Similarity 0.7353 NPC611709
Remote Similarity 0.6667 NPC118522
Remote Similarity 0.6667 NPC115627
Remote Similarity 0.6667 NPC169207
Remote Similarity 0.6667 NPC599811
Remote Similarity 0.6667 NPC602688
Remote Similarity 0.5227 NPC130592
Remote Similarity 0.5116 NPC141126

Drug Structure

External Identifiers

TTD   DNC000819; DCL000055; DAP000080
DrugBank   DB01064
ChEMBL   CHEMBL434
IUPHAR/BPS   536
PharmaGKB   PA450121
KEGG Drug  
PubChem CID   3779
ChEBI   64317
CAS Number  7683-59-2

Drug Properties

Molecular Weight  211.12
ALogP  -1.7879
MLogP  2.23
XLogP  0.813
HDA  2
HBD  4
Rotatable Bonds  9
TPSA  72.72
RO5 Violation  0