Drug Information

Drug ID:  NPD9001
Drug Name:  
Molecular Formula:  C6H12O6
Canonical SMILES:  OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O
Standard InCHI:  InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1
Standard InCHIKey:  GZCGUPFRVQAUEE-KVTDHHQDSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9001

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 0.9 NPC277878
High Similarity 0.8958 NPC247546
High Similarity 0.8958 NPC172086
High Similarity 0.8824 NPC196612
High Similarity 0.8723 NPC270088
Intermediate Similarity 0.8182 NPC220922
Intermediate Similarity 0.8182 NPC293692
Intermediate Similarity 0.7917 NPC313565
Intermediate Similarity 0.7917 NPC259982
Intermediate Similarity 0.7917 NPC228782
Intermediate Similarity 0.7895 NPC323945
Intermediate Similarity 0.7759 NPC320296
Intermediate Similarity 0.7679 NPC3547
Intermediate Similarity 0.75 NPC258690
Intermediate Similarity 0.75 NPC317651
Intermediate Similarity 0.7255 NPC242655
Intermediate Similarity 0.7255 NPC38891
Intermediate Similarity 0.7143 NPC19676
Intermediate Similarity 0.7143 NPC320331
Intermediate Similarity 0.7143 NPC323401
Intermediate Similarity 0.7031 NPC32148
Intermediate Similarity 0.7018 NPC6883
Intermediate Similarity 0.7 NPC35661
Remote Similarity 0.6809 NPC66052
Remote Similarity 0.6809 NPC192065
Remote Similarity 0.6809 NPC325034
Remote Similarity 0.6809 NPC293908
Remote Similarity 0.6809 NPC86412
Remote Similarity 0.6727 NPC46254
Remote Similarity 0.6667 NPC97444
Remote Similarity 0.6667 NPC19044
Remote Similarity 0.6667 NPC100742
Remote Similarity 0.6667 NPC121018
Remote Similarity 0.6667 NPC24751
Remote Similarity 0.6667 NPC192402
Remote Similarity 0.6515 NPC53879
Remote Similarity 0.6515 NPC57788
Remote Similarity 0.6429 NPC293378
Remote Similarity 0.6271 NPC65985
Remote Similarity 0.623 NPC198377
Remote Similarity 0.619 NPC17935
Remote Similarity 0.617 NPC149070
Remote Similarity 0.617 NPC197207
Remote Similarity 0.617 NPC127074
Remote Similarity 0.617 NPC261351
Remote Similarity 0.617 NPC187058
Remote Similarity 0.617 NPC182541
Remote Similarity 0.6154 NPC102981
Remote Similarity 0.6154 NPC99573
Remote Similarity 0.6154 NPC111882
Remote Similarity 0.6154 NPC88278
Remote Similarity 0.6154 NPC227707
Remote Similarity 0.6154 NPC266553
Remote Similarity 0.614 NPC328954
Remote Similarity 0.6129 NPC61567
Remote Similarity 0.6066 NPC68743
Remote Similarity 0.6066 NPC60830
Remote Similarity 0.6032 NPC322855
Remote Similarity 0.6032 NPC179624
Remote Similarity 0.5972 NPC125164
Remote Similarity 0.5965 NPC200618
Remote Similarity 0.5965 NPC131770
Remote Similarity 0.5909 NPC268243
Remote Similarity 0.5818 NPC319680
Remote Similarity 0.5818 NPC76051
Remote Similarity 0.5818 NPC70756
Remote Similarity 0.5818 NPC320240
Remote Similarity 0.5818 NPC29721
Remote Similarity 0.58 NPC317203
Remote Similarity 0.5781 NPC320032
Remote Similarity 0.5763 NPC90904
Remote Similarity 0.5758 NPC10659
Remote Similarity 0.5714 NPC107091
Remote Similarity 0.5714 NPC207656
Remote Similarity 0.5686 NPC5505
Remote Similarity 0.5686 NPC159089
Remote Similarity 0.5672 NPC325773
Remote Similarity 0.5667 NPC100096
Remote Similarity 0.5652 NPC241949
Remote Similarity 0.5645 NPC23155
Remote Similarity 0.5645 NPC469937
Remote Similarity 0.5645 NPC320588
Remote Similarity 0.5645 NPC53463
Remote Similarity 0.5641 NPC67254
Remote Similarity 0.5614 NPC289758
Remote Similarity 0.5614 NPC73906
Remote Similarity 0.5614 NPC176017
Remote Similarity 0.5614 NPC199857
Remote Similarity 0.5614 NPC285364
Remote Similarity 0.5614 NPC92246
Remote Similarity 0.5614 NPC69445
Remote Similarity 0.5614 NPC165846
Remote Similarity 0.5614 NPC255377
Remote Similarity 0.5614 NPC21209

Drug Structure

External Identifiers

TTD   DIB009657
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   73014169
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  180.06
ALogP  -2.7906
MLogP  1.46
XLogP  -3.325
HDA  6
HBD  5
Rotatable Bonds  10
TPSA  118.22
RO5 Violation  0