Drug Information

Drug ID:  NPD1449
Drug Name:  Spectinomycin Hydrochloride
Molecular Formula:  C14H24N2O7.ClH
Canonical SMILES:  CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O.Cl
Standard InCHI:  InChI=1S/C14H24N2O7.ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;/h5,7-13,15-16,18-20H,4H2,1-3H3;1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;/m1./s1
Standard InCHIKey:  BIPVCOUVVAMJMZ-MTTMTQIXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1449

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 NPC221148
Intermediate Similarity 0.7981 NPC56298
Intermediate Similarity 0.7981 NPC471628
Intermediate Similarity 0.7981 NPC315036
Intermediate Similarity 0.7895 NPC315969
Intermediate Similarity 0.7845 NPC94319
Intermediate Similarity 0.7812 NPC263058
Intermediate Similarity 0.7778 NPC314408
Intermediate Similarity 0.7778 NPC314007
Intermediate Similarity 0.7778 NPC43850
Intermediate Similarity 0.7778 NPC477060
Intermediate Similarity 0.7778 NPC123746
Intermediate Similarity 0.7624 NPC195969
Intermediate Similarity 0.7624 NPC176381
Intermediate Similarity 0.75 NPC313552
Intermediate Similarity 0.7429 NPC330590
Intermediate Similarity 0.7426 NPC214376
Intermediate Similarity 0.7404 NPC315334
Intermediate Similarity 0.7345 NPC57436
Intermediate Similarity 0.7345 NPC121479
Intermediate Similarity 0.7143 NPC70574
Intermediate Similarity 0.7041 NPC98750
Intermediate Similarity 0.7009 NPC241597
Intermediate Similarity 0.7 NPC271772
Intermediate Similarity 0.7 NPC36927
Remote Similarity 0.697 NPC318258
Remote Similarity 0.6827 NPC306838
Remote Similarity 0.6822 NPC328646
Remote Similarity 0.68 NPC83248
Remote Similarity 0.68 NPC100204
Remote Similarity 0.6765 NPC165119
Remote Similarity 0.6535 NPC316807
Remote Similarity 0.6535 NPC150557
Remote Similarity 0.6476 NPC125253
Remote Similarity 0.6476 NPC192025
Remote Similarity 0.6476 NPC253975
Remote Similarity 0.6421 NPC322801
Remote Similarity 0.6421 NPC291650
Remote Similarity 0.6421 NPC129100
Remote Similarity 0.6408 NPC471420
Remote Similarity 0.6348 NPC42320
Remote Similarity 0.6348 NPC188453
Remote Similarity 0.6296 NPC470282
Remote Similarity 0.6262 NPC83839
Remote Similarity 0.6172 NPC139857
Remote Similarity 0.6083 NPC137453
Remote Similarity 0.6077 NPC68327
Remote Similarity 0.6077 NPC75839
Remote Similarity 0.6071 NPC270005
Remote Similarity 0.6071 NPC208537
Remote Similarity 0.6061 NPC223174
Remote Similarity 0.6061 NPC327486
Remote Similarity 0.6061 NPC327753
Remote Similarity 0.6047 NPC20035
Remote Similarity 0.5962 NPC314968
Remote Similarity 0.5962 NPC314772
Remote Similarity 0.5946 NPC292345
Remote Similarity 0.5882 NPC227622
Remote Similarity 0.5827 NPC313813
Remote Similarity 0.5826 NPC470283
Remote Similarity 0.5816 NPC315980
Remote Similarity 0.5804 NPC470284
Remote Similarity 0.58 NPC268922
Remote Similarity 0.5769 NPC305261
Remote Similarity 0.5714 NPC314306
Remote Similarity 0.57 NPC471418
Remote Similarity 0.5686 NPC476695
Remote Similarity 0.5686 NPC476694
Remote Similarity 0.5686 NPC476696
Remote Similarity 0.567 NPC22774
Remote Similarity 0.567 NPC218150
Remote Similarity 0.567 NPC69669
Remote Similarity 0.567 NPC150680
Remote Similarity 0.567 NPC2432
Remote Similarity 0.567 NPC306462
Remote Similarity 0.5657 NPC286851
Remote Similarity 0.5657 NPC303798
Remote Similarity 0.5656 NPC92874
Remote Similarity 0.5656 NPC322449
Remote Similarity 0.5656 NPC62845
Remote Similarity 0.5656 NPC166242
Remote Similarity 0.5656 NPC189854
Remote Similarity 0.5625 NPC259586
Remote Similarity 0.562 NPC251884
Remote Similarity 0.561 NPC325900
Remote Similarity 0.561 NPC10897

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  332.16
ALogP  -2.8577
MLogP  2.01
XLogP  -1.913
HDA  9
HBD  5
Rotatable Bonds  8
TPSA  129.51
RO5 Violation  0