Drug Information

Drug ID:  NPD9462
Drug Name:  
Molecular Formula:  C8H20NO6P
Canonical SMILES:  OC[C@H](COP(=O)(OCC[N+](C)(C)C)O)O
Standard InCHI:  InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
Standard InCHIKey:  SUHOQUVVVLNYQR-MRVPVSSYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9462

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 NPC81384
Intermediate Similarity 0.75 NPC328786
Intermediate Similarity 0.75 NPC474627
Intermediate Similarity 0.75 NPC201338
Remote Similarity 0.6885 NPC238646
Remote Similarity 0.6744 NPC31433
Remote Similarity 0.6744 NPC266566
Remote Similarity 0.6744 NPC321170
Remote Similarity 0.6462 NPC137620
Remote Similarity 0.6462 NPC475930
Remote Similarity 0.6462 NPC474675
Remote Similarity 0.6462 NPC127145
Remote Similarity 0.6364 NPC170963
Remote Similarity 0.6364 NPC474674
Remote Similarity 0.6364 NPC33267
Remote Similarity 0.6364 NPC169976
Remote Similarity 0.6364 NPC324165
Remote Similarity 0.6364 NPC114640
Remote Similarity 0.6364 NPC126366
Remote Similarity 0.6176 NPC305223
Remote Similarity 0.6136 NPC325909
Remote Similarity 0.6102 NPC293551
Remote Similarity 0.6066 NPC319131
Remote Similarity 0.6047 NPC136014
Remote Similarity 0.5965 NPC473872
Remote Similarity 0.5893 NPC321394
Remote Similarity 0.5893 NPC326283
Remote Similarity 0.5781 NPC163134
Remote Similarity 0.5781 NPC471419
Remote Similarity 0.5763 NPC275727
Remote Similarity 0.5676 NPC474702
Remote Similarity 0.5645 NPC170172
Remote Similarity 0.5645 NPC471421
Remote Similarity 0.5645 NPC233364
Remote Similarity 0.5614 NPC198398
Remote Similarity 0.5614 NPC27359
Remote Similarity 0.5614 NPC295832

Drug Structure

External Identifiers

TTD   DNAP001495
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   439285
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  258.11
ALogP  -2.309
MLogP  1.46
XLogP  -2.928
HDA  6
HBD  3
Rotatable Bonds  14
TPSA  106.03
RO5 Violation  0