Drug Information

Drug ID:  NPD9384
Drug Name:  (-)-Noradrenaline; Norepinephrine
Molecular Formula:  C8H11NO3
Canonical SMILES:  NC[C@@H](c1ccc(c(c1)O)O)O
Standard InCHI:  "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1"
Standard InCHIKey:  SFLSHLFXELFNJZ-QMMMGPOBSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9384

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 NPC118522
High Similarity 1.0 NPC115627
High Similarity 1.0 NPC169207
High Similarity 1.0 NPC599811
High Similarity 1.0 NPC602688
Intermediate Similarity 0.7333 NPC323775
Intermediate Similarity 0.7333 NPC236347
Intermediate Similarity 0.7333 NPC599888
Intermediate Similarity 0.7333 NPC611709
Intermediate Similarity 0.7059 NPC141126
Remote Similarity 0.6667 NPC483291
Remote Similarity 0.6667 NPC611998
Remote Similarity 0.6429 NPC290566
Remote Similarity 0.6429 NPC145638
Remote Similarity 0.6429 NPC602477
Remote Similarity 0.6429 NPC609790
Remote Similarity 0.6429 NPC611792
Remote Similarity 0.6207 NPC84225
Remote Similarity 0.5806 NPC325793
Remote Similarity 0.5294 NPC120866
Remote Similarity 0.5172 NPC215351
Remote Similarity 0.5172 NPC20142
Remote Similarity 0.5172 NPC136407
Remote Similarity 0.5161 NPC146422
Remote Similarity 0.5161 NPC608431

Drug Structure

External Identifiers

TTD   DNC001034; DAP000016
DrugBank   DB00368
ChEMBL   CHEMBL1437
IUPHAR/BPS   505
PharmaGKB   PA450649
KEGG Drug   D00076
PubChem CID   439260
ChEBI   18357
CAS Number  51-41-2

Drug Properties

Molecular Weight  169.07
ALogP  -2.1696
MLogP  1.9
XLogP  -0.46
HDA  2
HBD  4
Rotatable Bonds  6
TPSA  86.71
RO5 Violation  0