Drug Information

Drug ID:  NPD8994
Drug Name:  Aurothioglucose
Molecular Formula:  C6H12O5S.Au
Canonical SMILES:  OC[C@H]1OC([S-])[C@@H]([C@H]([C@@H]1O)O)O.[Au+]
Standard InCHI:  InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
Standard InCHIKey:  XHVAWZZCDCWGBK-BMZZJELJSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8994

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 0.881 NPC266553
Intermediate Similarity 0.8222 NPC70756
Intermediate Similarity 0.8222 NPC320240
Intermediate Similarity 0.7872 NPC92246
Intermediate Similarity 0.7872 NPC176017
Intermediate Similarity 0.7872 NPC255377
Intermediate Similarity 0.7872 NPC69445
Intermediate Similarity 0.7872 NPC73906
Intermediate Similarity 0.7872 NPC165846
Intermediate Similarity 0.7872 NPC289758
Intermediate Similarity 0.7872 NPC199857
Intermediate Similarity 0.7872 NPC21209
Intermediate Similarity 0.7872 NPC285364
Intermediate Similarity 0.7708 NPC277475
Intermediate Similarity 0.7708 NPC321087
Intermediate Similarity 0.7619 NPC86412
Intermediate Similarity 0.7619 NPC192065
Intermediate Similarity 0.7619 NPC325034
Intermediate Similarity 0.7619 NPC293908
Intermediate Similarity 0.7619 NPC66052
Intermediate Similarity 0.7551 NPC14144
Intermediate Similarity 0.7447 NPC29721
Intermediate Similarity 0.74 NPC157193
Intermediate Similarity 0.74 NPC282143
Intermediate Similarity 0.74 NPC42503
Intermediate Similarity 0.74 NPC299781
Intermediate Similarity 0.7347 NPC88638
Intermediate Similarity 0.7292 NPC207656
Intermediate Similarity 0.7292 NPC107091
Intermediate Similarity 0.7255 NPC323574
Intermediate Similarity 0.7234 NPC298699
Intermediate Similarity 0.7234 NPC86191
Intermediate Similarity 0.7234 NPC213159
Intermediate Similarity 0.7234 NPC134252
Intermediate Similarity 0.7234 NPC317182
Intermediate Similarity 0.7234 NPC291502
Intermediate Similarity 0.7174 NPC99573
Intermediate Similarity 0.7174 NPC227707
Intermediate Similarity 0.7174 NPC88278
Intermediate Similarity 0.7174 NPC111882
Intermediate Similarity 0.7174 NPC102981
Intermediate Similarity 0.7115 NPC326533
Intermediate Similarity 0.7115 NPC23134
Intermediate Similarity 0.7115 NPC124963
Intermediate Similarity 0.7115 NPC233726
Intermediate Similarity 0.7 NPC252918
Intermediate Similarity 0.7 NPC230789
Remote Similarity 0.6905 NPC149070
Remote Similarity 0.6905 NPC197207
Remote Similarity 0.6905 NPC127074
Remote Similarity 0.6905 NPC187058
Remote Similarity 0.6905 NPC182541
Remote Similarity 0.6863 NPC112363
Remote Similarity 0.6852 NPC242073
Remote Similarity 0.6852 NPC269166
Remote Similarity 0.6852 NPC246558
Remote Similarity 0.6852 NPC67660
Remote Similarity 0.6852 NPC323361
Remote Similarity 0.6852 NPC314821
Remote Similarity 0.6852 NPC317626
Remote Similarity 0.6852 NPC165198
Remote Similarity 0.6852 NPC145112
Remote Similarity 0.6852 NPC130683
Remote Similarity 0.6852 NPC89145
Remote Similarity 0.6852 NPC157514
Remote Similarity 0.6852 NPC317501
Remote Similarity 0.6852 NPC107914
Remote Similarity 0.6852 NPC58629
Remote Similarity 0.6731 NPC82512
Remote Similarity 0.6727 NPC303727
Remote Similarity 0.6727 NPC327257
Remote Similarity 0.6667 NPC314613
Remote Similarity 0.6591 NPC227267
Remote Similarity 0.6531 NPC320189
Remote Similarity 0.6491 NPC148424
Remote Similarity 0.6481 NPC329095
Remote Similarity 0.6462 NPC320012
Remote Similarity 0.6379 NPC472025
Remote Similarity 0.6379 NPC220922
Remote Similarity 0.6379 NPC219040
Remote Similarity 0.6364 NPC103672
Remote Similarity 0.6364 NPC320043
Remote Similarity 0.6271 NPC320032
Remote Similarity 0.6271 NPC290179
Remote Similarity 0.6271 NPC317023
Remote Similarity 0.6271 NPC322855
Remote Similarity 0.6271 NPC34877
Remote Similarity 0.619 NPC33415
Remote Similarity 0.619 NPC301586
Remote Similarity 0.6167 NPC143326
Remote Similarity 0.6136 NPC317060
Remote Similarity 0.6111 NPC325822
Remote Similarity 0.6111 NPC61270
Remote Similarity 0.6066 NPC472026
Remote Similarity 0.6066 NPC477763
Remote Similarity 0.6066 NPC477750
Remote Similarity 0.6066 NPC477757
Remote Similarity 0.6066 NPC155457
Remote Similarity 0.6066 NPC477753
Remote Similarity 0.6066 NPC477755
Remote Similarity 0.6066 NPC477762
Remote Similarity 0.6 NPC182903
Remote Similarity 0.5962 NPC62014
Remote Similarity 0.5952 NPC320326
Remote Similarity 0.5926 NPC247546
Remote Similarity 0.5926 NPC172086
Remote Similarity 0.5902 NPC174485
Remote Similarity 0.5873 NPC277570
Remote Similarity 0.5873 NPC268243
Remote Similarity 0.5873 NPC317651
Remote Similarity 0.5873 NPC258690
Remote Similarity 0.5873 NPC325773
Remote Similarity 0.5833 NPC293692
Remote Similarity 0.5814 NPC325345
Remote Similarity 0.5789 NPC325153
Remote Similarity 0.5789 NPC322803
Remote Similarity 0.5789 NPC278465
Remote Similarity 0.5789 NPC321102
Remote Similarity 0.5781 NPC6848
Remote Similarity 0.5781 NPC13143
Remote Similarity 0.5781 NPC31496
Remote Similarity 0.5781 NPC294813
Remote Similarity 0.5741 NPC8597
Remote Similarity 0.5738 NPC476209
Remote Similarity 0.5714 NPC322158
Remote Similarity 0.5714 NPC329128
Remote Similarity 0.5692 NPC471760
Remote Similarity 0.5692 NPC76881
Remote Similarity 0.5692 NPC147292
Remote Similarity 0.5692 NPC471761
Remote Similarity 0.5692 NPC190418
Remote Similarity 0.5692 NPC12040
Remote Similarity 0.566 NPC85078
Remote Similarity 0.5606 NPC291650
Remote Similarity 0.5606 NPC477764
Remote Similarity 0.5606 NPC477752
Remote Similarity 0.5606 NPC477756
Remote Similarity 0.5606 NPC477751
Remote Similarity 0.5606 NPC129100
Remote Similarity 0.5606 NPC322801

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  195.03
ALogP  -2.0531
MLogP  1.46
XLogP  -1.807
HDA  5
HBD  4
Rotatable Bonds  6
TPSA  90.15
RO5 Violation  0