Drug Information

Drug ID:  NPD362
Drug Name:  FX-125L
Molecular Formula:  C10H18N2O2
Canonical SMILES:  OC1=NCCC[C@@H]1N=C(C(C)(C)C)O
Standard InCHI:  InChI=1S/C10H18N2O2/c1-10(2,3)9(14)12-7-5-4-6-11-8(7)13/h7H,4-6H2,1-3H3,(H,11,13)(H,12,14)/t7-/m0/s1
Standard InCHIKey:  PKJVMTFIBOCHEH-ZETCQYMHSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD362

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 0.8723 NPC87359
High Similarity 0.8723 NPC180402
Intermediate Similarity 0.8039 NPC137327
Intermediate Similarity 0.7727 NPC150560
Intermediate Similarity 0.7727 NPC25237
Intermediate Similarity 0.7451 NPC80350
Remote Similarity 0.6667 NPC314510
Remote Similarity 0.6515 NPC196007
Remote Similarity 0.6515 NPC214532
Remote Similarity 0.6515 NPC76297
Remote Similarity 0.6508 NPC128005
Remote Similarity 0.6508 NPC84182
Remote Similarity 0.6441 NPC472578
Remote Similarity 0.6364 NPC224624
Remote Similarity 0.6349 NPC41429
Remote Similarity 0.6333 NPC254541
Remote Similarity 0.6333 NPC327748
Remote Similarity 0.6333 NPC316826
Remote Similarity 0.6333 NPC317143
Remote Similarity 0.6333 NPC321468
Remote Similarity 0.6324 NPC209156
Remote Similarity 0.6324 NPC256312
Remote Similarity 0.6324 NPC266888
Remote Similarity 0.6324 NPC161774
Remote Similarity 0.6316 NPC270041
Remote Similarity 0.629 NPC243964
Remote Similarity 0.6271 NPC318260
Remote Similarity 0.6271 NPC317147
Remote Similarity 0.625 NPC322946
Remote Similarity 0.623 NPC329564
Remote Similarity 0.623 NPC327170
Remote Similarity 0.6167 NPC176164
Remote Similarity 0.6167 NPC189301
Remote Similarity 0.6122 NPC111686
Remote Similarity 0.6111 NPC289484
Remote Similarity 0.6111 NPC319709
Remote Similarity 0.6078 NPC241279
Remote Similarity 0.6071 NPC327239
Remote Similarity 0.6066 NPC320598
Remote Similarity 0.6034 NPC316889
Remote Similarity 0.6034 NPC321118
Remote Similarity 0.5965 NPC471131
Remote Similarity 0.5932 NPC322573
Remote Similarity 0.589 NPC312315
Remote Similarity 0.5857 NPC126186
Remote Similarity 0.5833 NPC38463
Remote Similarity 0.5806 NPC321536
Remote Similarity 0.5806 NPC476537
Remote Similarity 0.5806 NPC216415
Remote Similarity 0.5797 NPC470781
Remote Similarity 0.5789 NPC329181
Remote Similarity 0.5789 NPC224072
Remote Similarity 0.5789 NPC319110
Remote Similarity 0.5781 NPC145627
Remote Similarity 0.5781 NPC327252
Remote Similarity 0.5733 NPC470783
Remote Similarity 0.5714 NPC315897
Remote Similarity 0.5714 NPC143722
Remote Similarity 0.5692 NPC313420
Remote Similarity 0.5692 NPC315744
Remote Similarity 0.5692 NPC57420
Remote Similarity 0.5686 NPC327250
Remote Similarity 0.5667 NPC470666
Remote Similarity 0.5636 NPC297220
Remote Similarity 0.5614 NPC328378

Drug Structure

External Identifiers

TTD   DIB001284
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  198.14
ALogP  0.4473
MLogP  2.12
XLogP  0.836
HDA  4
HBD  2
Rotatable Bonds  7
TPSA  65.18
RO5 Violation  0