Drug Information

Drug ID:  NPD9622
Drug Name:  Alpha-methylnoradrenaline; Levonordefrin
Molecular Formula:  C9H13NO3
Canonical SMILES:  C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)N
Standard InCHI:  "InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1"
Standard InCHIKey:  GEFQWZLICWMTKF-CDUCUWFYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9622

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
Remote Similarity 0.6333 NPC118522
Remote Similarity 0.6333 NPC115627
Remote Similarity 0.6333 NPC169207
Remote Similarity 0.6333 NPC599811
Remote Similarity 0.6333 NPC602688
Remote Similarity 0.6 NPC483291
Remote Similarity 0.6 NPC84225
Remote Similarity 0.6 NPC611998
Remote Similarity 0.5641 NPC130592
Remote Similarity 0.5625 NPC325793
Remote Similarity 0.5588 NPC323775
Remote Similarity 0.5588 NPC236347
Remote Similarity 0.5588 NPC599888
Remote Similarity 0.5588 NPC611709
Remote Similarity 0.5333 NPC164514
Remote Similarity 0.5333 NPC303611
Remote Similarity 0.5333 NPC108606
Remote Similarity 0.5333 NPC199972
Remote Similarity 0.5333 NPC603328
Remote Similarity 0.5333 NPC611672
Remote Similarity 0.5143 NPC120866

Drug Structure

External Identifiers

TTD  
DrugBank   DB06707
ChEMBL   CHEMBL677
IUPHAR/BPS   508
PharmaGKB   PA165958380
KEGG Drug   D02388
PubChem CID   0
ChEBI   10304
CAS Number  829-74-3

Drug Properties

Molecular Weight  183.09
ALogP  -2.1803
MLogP  2.01
XLogP  -5.55e-17
HDA  2
HBD  4
Rotatable Bonds  7
TPSA  86.71
RO5 Violation  0