Drug Information

Drug ID:  NPD8996
Drug Name:  Inositol
Molecular Formula:  C6H12O6
Canonical SMILES:  O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:  InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
Standard InCHIKey:  CDAISMWEOUEBRE-GPIVLXJGSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8996

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 NPC88278
High Similarity 1.0 NPC102981
High Similarity 1.0 NPC227707
High Similarity 1.0 NPC111882
High Similarity 1.0 NPC99573
High Similarity 0.9024 NPC207656
High Similarity 0.9024 NPC107091
High Similarity 0.8649 NPC66052
High Similarity 0.8649 NPC293908
High Similarity 0.8649 NPC325034
High Similarity 0.8649 NPC192065
High Similarity 0.8649 NPC86412
High Similarity 0.8605 NPC314613
High Similarity 0.8605 NPC88638
Intermediate Similarity 0.8222 NPC325822
Intermediate Similarity 0.8222 NPC61270
Intermediate Similarity 0.8049 NPC266553
Intermediate Similarity 0.7838 NPC197207
Intermediate Similarity 0.7838 NPC182541
Intermediate Similarity 0.7838 NPC127074
Intermediate Similarity 0.7838 NPC187058
Intermediate Similarity 0.7838 NPC149070
Intermediate Similarity 0.7708 NPC278465
Intermediate Similarity 0.7708 NPC322803
Intermediate Similarity 0.7708 NPC321102
Intermediate Similarity 0.7708 NPC325153
Intermediate Similarity 0.75 NPC320240
Intermediate Similarity 0.75 NPC70756
Intermediate Similarity 0.7347 NPC244869
Intermediate Similarity 0.7347 NPC300235
Intermediate Similarity 0.7347 NPC476136
Intermediate Similarity 0.7347 NPC476149
Intermediate Similarity 0.7174 NPC69445
Intermediate Similarity 0.7174 NPC165846
Intermediate Similarity 0.7174 NPC176017
Intermediate Similarity 0.7174 NPC255377
Intermediate Similarity 0.7174 NPC289758
Intermediate Similarity 0.7174 NPC73906
Intermediate Similarity 0.7174 NPC92246
Intermediate Similarity 0.7174 NPC199857
Intermediate Similarity 0.7174 NPC285364
Intermediate Similarity 0.7174 NPC21209
Intermediate Similarity 0.7111 NPC29721
Intermediate Similarity 0.7027 NPC33415
Intermediate Similarity 0.7027 NPC301586
Intermediate Similarity 0.7027 NPC325345
Intermediate Similarity 0.7021 NPC277475
Intermediate Similarity 0.7021 NPC321087
Remote Similarity 0.6875 NPC318700
Remote Similarity 0.6875 NPC14144
Remote Similarity 0.6875 NPC188428
Remote Similarity 0.6852 NPC182903
Remote Similarity 0.6757 NPC320326
Remote Similarity 0.6735 NPC157193
Remote Similarity 0.6735 NPC282143
Remote Similarity 0.6735 NPC42503
Remote Similarity 0.6735 NPC299781
Remote Similarity 0.6727 NPC174485
Remote Similarity 0.6667 NPC230789
Remote Similarity 0.6667 NPC252918
Remote Similarity 0.66 NPC323574
Remote Similarity 0.6545 NPC476209
Remote Similarity 0.6531 NPC247546
Remote Similarity 0.6531 NPC112363
Remote Similarity 0.6531 NPC172086
Remote Similarity 0.6522 NPC86191
Remote Similarity 0.6522 NPC213159
Remote Similarity 0.6522 NPC298699
Remote Similarity 0.6522 NPC317182
Remote Similarity 0.6522 NPC134252
Remote Similarity 0.6522 NPC291502
Remote Similarity 0.6471 NPC326533
Remote Similarity 0.6471 NPC124963
Remote Similarity 0.6471 NPC23134
Remote Similarity 0.6471 NPC233726
Remote Similarity 0.64 NPC82512
Remote Similarity 0.625 NPC240994
Remote Similarity 0.6226 NPC242073
Remote Similarity 0.6226 NPC323361
Remote Similarity 0.6226 NPC269166
Remote Similarity 0.6226 NPC58629
Remote Similarity 0.6226 NPC145112
Remote Similarity 0.6226 NPC157514
Remote Similarity 0.6226 NPC317501
Remote Similarity 0.6226 NPC246558
Remote Similarity 0.6226 NPC130683
Remote Similarity 0.6226 NPC314821
Remote Similarity 0.6226 NPC317626
Remote Similarity 0.6226 NPC89145
Remote Similarity 0.6226 NPC67660
Remote Similarity 0.6226 NPC165198
Remote Similarity 0.6226 NPC107914
Remote Similarity 0.6216 NPC213764
Remote Similarity 0.619 NPC227267
Remote Similarity 0.617 NPC320189
Remote Similarity 0.617 NPC228782
Remote Similarity 0.617 NPC259982
Remote Similarity 0.617 NPC313565
Remote Similarity 0.6154 NPC329095
Remote Similarity 0.6111 NPC303727
Remote Similarity 0.6053 NPC560
Remote Similarity 0.6038 NPC277878
Remote Similarity 0.6038 NPC320043
Remote Similarity 0.6038 NPC103672
Remote Similarity 0.6 NPC94897
Remote Similarity 0.6 NPC110884
Remote Similarity 0.5968 NPC179823
Remote Similarity 0.5968 NPC57788
Remote Similarity 0.5968 NPC53879
Remote Similarity 0.5946 NPC199270
Remote Similarity 0.5946 NPC157340
Remote Similarity 0.5926 NPC196612
Remote Similarity 0.5918 NPC62014
Remote Similarity 0.5893 NPC148424
Remote Similarity 0.5818 NPC327257
Remote Similarity 0.5789 NPC219040
Remote Similarity 0.5789 NPC88887
Remote Similarity 0.5789 NPC140389
Remote Similarity 0.5789 NPC220922
Remote Similarity 0.5789 NPC472025
Remote Similarity 0.5789 NPC232554
Remote Similarity 0.5789 NPC275462
Remote Similarity 0.575 NPC159845
Remote Similarity 0.5714 NPC267243
Remote Similarity 0.5714 NPC122962
Remote Similarity 0.5692 NPC321873
Remote Similarity 0.569 NPC34877
Remote Similarity 0.569 NPC290179
Remote Similarity 0.569 NPC170172
Remote Similarity 0.569 NPC317023
Remote Similarity 0.569 NPC322855
Remote Similarity 0.569 NPC320032
Remote Similarity 0.5641 NPC252154
Remote Similarity 0.5614 NPC3547
Remote Similarity 0.56 NPC38891
Remote Similarity 0.56 NPC270088
Remote Similarity 0.56 NPC242655

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  180.06
ALogP  -3.0642
MLogP  1.46
XLogP  -1.458
HDA  6
HBD  6
Rotatable Bonds  6
TPSA  121.38
RO5 Violation  1