Drug Information

Drug ID:  NPD9618
Drug Name:  Metaraminol
Molecular Formula:  C9H13NO2
Canonical SMILES:  C[C@@H]([C@@H](c1cccc(c1)O)O)N
Standard InCHI:  "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1"
Standard InCHIKey:  WXFIGDLSSYIKKV-RCOVLWMOSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9618

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 0.6207 NPC164514
Remote Similarity 0.6207 NPC303611
Remote Similarity 0.6207 NPC108606
Remote Similarity 0.6207 NPC199972
Remote Similarity 0.6207 NPC603328
Remote Similarity 0.6207 NPC611672
Remote Similarity 0.5714 NPC474073
Remote Similarity 0.5714 NPC137096
Remote Similarity 0.5714 NPC612014
Remote Similarity 0.5128 NPC506855

Drug Structure

External Identifiers

TTD   DAP000225
DrugBank   DB00610
ChEMBL   CHEMBL1201319
IUPHAR/BPS   7229
PharmaGKB   PA164748761
KEGG Drug  
PubChem CID   5906
ChEBI   6794
CAS Number  54-49-9

Drug Properties

Molecular Weight  167.09
ALogP  -1.72
MLogP  2.12
XLogP  0.534
HDA  2
HBD  3
Rotatable Bonds  6
TPSA  66.48
RO5 Violation  0