Drug Information

Drug ID:  NPD9120
Drug Name:  
Molecular Formula:  C6H8O6
Canonical SMILES:  OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O
Standard InCHI:  InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
Standard InCHIKey:  TYQCGQRIZGCHNB-JLAZNSOCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9120

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
Remote Similarity 0.6964 NPC228782
Remote Similarity 0.6964 NPC313565
Remote Similarity 0.6964 NPC259982
Remote Similarity 0.6452 NPC107703
Remote Similarity 0.6418 NPC187770
Remote Similarity 0.6393 NPC247546
Remote Similarity 0.6393 NPC172086
Remote Similarity 0.6329 NPC179933
Remote Similarity 0.6316 NPC320331
Remote Similarity 0.629 NPC46254
Remote Similarity 0.6286 NPC258690
Remote Similarity 0.6286 NPC317651
Remote Similarity 0.6269 NPC293692
Remote Similarity 0.6269 NPC319423
Remote Similarity 0.6207 NPC35661
Remote Similarity 0.6167 NPC270088
Remote Similarity 0.6029 NPC61567
Remote Similarity 0.6029 NPC220922
Remote Similarity 0.6 NPC277878
Remote Similarity 0.5976 NPC221510
Remote Similarity 0.5976 NPC159714
Remote Similarity 0.5946 NPC251429
Remote Similarity 0.5932 NPC19044
Remote Similarity 0.5932 NPC121018
Remote Similarity 0.5932 NPC100742
Remote Similarity 0.5932 NPC97444
Remote Similarity 0.5932 NPC24751
Remote Similarity 0.5932 NPC192402
Remote Similarity 0.5909 NPC196612
Remote Similarity 0.5909 NPC323401
Remote Similarity 0.5909 NPC19676
Remote Similarity 0.5904 NPC253364
Remote Similarity 0.5902 NPC38891
Remote Similarity 0.5902 NPC242655
Remote Similarity 0.5897 NPC473489
Remote Similarity 0.5897 NPC326504
Remote Similarity 0.589 NPC101670
Remote Similarity 0.5833 NPC320189
Remote Similarity 0.5833 NPC268243
Remote Similarity 0.5823 NPC473582
Remote Similarity 0.5821 NPC6883
Remote Similarity 0.5806 NPC475284
Remote Similarity 0.5806 NPC281608
Remote Similarity 0.5802 NPC318481
Remote Similarity 0.5765 NPC469809
Remote Similarity 0.5738 NPC29721
Remote Similarity 0.5733 NPC32148
Remote Similarity 0.5714 NPC11383
Remote Similarity 0.5714 NPC475046
Remote Similarity 0.5714 NPC474959
Remote Similarity 0.5714 NPC310450
Remote Similarity 0.5714 NPC322855
Remote Similarity 0.5699 NPC218064
Remote Similarity 0.5682 NPC150063
Remote Similarity 0.5682 NPC119740
Remote Similarity 0.5679 NPC272267
Remote Similarity 0.5672 NPC65985
Remote Similarity 0.5663 NPC47653
Remote Similarity 0.5652 NPC198377
Remote Similarity 0.5652 NPC3547
Remote Similarity 0.5647 NPC286770
Remote Similarity 0.5647 NPC284472
Remote Similarity 0.5647 NPC229799
Remote Similarity 0.5645 NPC75134
Remote Similarity 0.5625 NPC478193
Remote Similarity 0.5625 NPC161038
Remote Similarity 0.5625 NPC478195
Remote Similarity 0.5625 NPC478194
Remote Similarity 0.5625 NPC478192
Remote Similarity 0.5625 NPC478191
Remote Similarity 0.5625 NPC478196
Remote Similarity 0.561 NPC469510
Remote Similarity 0.56 NPC276299

Drug Structure

External Identifiers

TTD   DNC000259
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5785
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  176.03
ALogP  -1.7367
MLogP  1.46
XLogP  -0.066
HDA  6
HBD  4
Rotatable Bonds  6
TPSA  107.22
RO5 Violation  0