Drug Information

Drug ID:  NPD9230
Drug Name:  emeriamine
Molecular Formula:  C7H16N2O2
Canonical SMILES:  N[C@@H](C[N+](C)(C)C)CC(=O)[O-]
Standard InCHI:  InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m1/s1
Standard InCHIKey:  DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9230

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC17244
Intermediate Similarity 0.7333 NPC229838
Intermediate Similarity 0.7083 NPC66043
Remote Similarity 0.6863 NPC329263
Remote Similarity 0.6724 NPC278209
Remote Similarity 0.6667 NPC18188
Remote Similarity 0.6667 NPC177191
Remote Similarity 0.6429 NPC202525
Remote Similarity 0.64 NPC237525
Remote Similarity 0.64 NPC326992
Remote Similarity 0.64 NPC326212
Remote Similarity 0.64 NPC168375
Remote Similarity 0.64 NPC121517
Remote Similarity 0.6379 NPC10915
Remote Similarity 0.6316 NPC245768
Remote Similarity 0.6226 NPC118459
Remote Similarity 0.6226 NPC327698
Remote Similarity 0.6154 NPC291186
Remote Similarity 0.6154 NPC167986
Remote Similarity 0.614 NPC155156
Remote Similarity 0.614 NPC200550
Remote Similarity 0.6038 NPC126925
Remote Similarity 0.6038 NPC132307
Remote Similarity 0.6038 NPC325097
Remote Similarity 0.6038 NPC198301
Remote Similarity 0.6 NPC38463
Remote Similarity 0.6 NPC136159
Remote Similarity 0.5965 NPC273330
Remote Similarity 0.5965 NPC137958
Remote Similarity 0.5932 NPC316889
Remote Similarity 0.5932 NPC321118
Remote Similarity 0.5926 NPC208793
Remote Similarity 0.5926 NPC285322
Remote Similarity 0.5893 NPC93081
Remote Similarity 0.5893 NPC153370
Remote Similarity 0.5893 NPC140872
Remote Similarity 0.5882 NPC322274
Remote Similarity 0.5873 NPC143722
Remote Similarity 0.5833 NPC327831
Remote Similarity 0.5833 NPC2801
Remote Similarity 0.5818 NPC198196
Remote Similarity 0.5818 NPC297220
Remote Similarity 0.5806 NPC176164
Remote Similarity 0.5806 NPC189301
Remote Similarity 0.5789 NPC245027
Remote Similarity 0.5789 NPC84636
Remote Similarity 0.5789 NPC174246
Remote Similarity 0.5789 NPC316231
Remote Similarity 0.5789 NPC226027
Remote Similarity 0.5789 NPC62045
Remote Similarity 0.5789 NPC43204
Remote Similarity 0.5789 NPC328378
Remote Similarity 0.5789 NPC112890
Remote Similarity 0.5789 NPC324825
Remote Similarity 0.5789 NPC162620
Remote Similarity 0.5781 NPC322206
Remote Similarity 0.5769 NPC53449
Remote Similarity 0.5763 NPC325180
Remote Similarity 0.5763 NPC35816
Remote Similarity 0.5763 NPC197087
Remote Similarity 0.5763 NPC190184
Remote Similarity 0.5738 NPC325985
Remote Similarity 0.5735 NPC81647
Remote Similarity 0.5714 NPC316826
Remote Similarity 0.5714 NPC321468
Remote Similarity 0.5714 NPC317143
Remote Similarity 0.5714 NPC327748
Remote Similarity 0.5714 NPC254541
Remote Similarity 0.5714 NPC321536
Remote Similarity 0.5694 NPC327272
Remote Similarity 0.569 NPC198398
Remote Similarity 0.569 NPC125736
Remote Similarity 0.569 NPC27359
Remote Similarity 0.569 NPC295832
Remote Similarity 0.5672 NPC325534
Remote Similarity 0.5672 NPC287693
Remote Similarity 0.5652 NPC133183
Remote Similarity 0.5645 NPC318260
Remote Similarity 0.5645 NPC317147
Remote Similarity 0.5625 NPC114517
Remote Similarity 0.5625 NPC329564
Remote Similarity 0.5625 NPC327170
Remote Similarity 0.5614 NPC327542
Remote Similarity 0.5606 NPC57420
Remote Similarity 0.56 NPC272614
Remote Similarity 0.56 NPC21290
Remote Similarity 0.56 NPC116709

Drug Structure

External Identifiers

TTD   DIB000643
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  160.12
ALogP  -2.8085
MLogP  1.79
XLogP  -1.808
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  66.15
RO5 Violation  0