Drug Information

Drug ID:  NPD8958
Drug Name:  Dianhydrogalactitol
Molecular Formula:  C6H10O4
Canonical SMILES:  O[C@H]([C@@H]([C@H]1OC1)O)[C@@H]1OC1
Standard InCHI:  InChI=1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2/t3-,4+,5+,6-
Standard InCHIKey:  AAFJXZWCNVJTMK-GUCUJZIJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8958

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
Intermediate Similarity 0.8222 NPC88638
Intermediate Similarity 0.8205 NPC325034
Intermediate Similarity 0.8205 NPC192065
Intermediate Similarity 0.8205 NPC66052
Intermediate Similarity 0.8205 NPC293908
Intermediate Similarity 0.8205 NPC86412
Intermediate Similarity 0.8095 NPC266553
Intermediate Similarity 0.7778 NPC207656
Intermediate Similarity 0.7778 NPC107091
Intermediate Similarity 0.7556 NPC29721
Intermediate Similarity 0.7556 NPC320240
Intermediate Similarity 0.7556 NPC70756
Intermediate Similarity 0.7447 NPC252918
Intermediate Similarity 0.7447 NPC230789
Intermediate Similarity 0.7436 NPC127074
Intermediate Similarity 0.7436 NPC182541
Intermediate Similarity 0.7436 NPC187058
Intermediate Similarity 0.7436 NPC149070
Intermediate Similarity 0.7436 NPC197207
Intermediate Similarity 0.7292 NPC14144
Intermediate Similarity 0.7273 NPC99573
Intermediate Similarity 0.7273 NPC111882
Intermediate Similarity 0.7273 NPC227707
Intermediate Similarity 0.7273 NPC88278
Intermediate Similarity 0.7273 NPC102981
Intermediate Similarity 0.7234 NPC285364
Intermediate Similarity 0.7234 NPC199857
Intermediate Similarity 0.7234 NPC21209
Intermediate Similarity 0.7234 NPC73906
Intermediate Similarity 0.7234 NPC69445
Intermediate Similarity 0.7234 NPC165846
Intermediate Similarity 0.7234 NPC289758
Intermediate Similarity 0.7234 NPC255377
Intermediate Similarity 0.7234 NPC176017
Intermediate Similarity 0.7234 NPC92246
Intermediate Similarity 0.7143 NPC299781
Intermediate Similarity 0.7143 NPC82512
Intermediate Similarity 0.7143 NPC42503
Intermediate Similarity 0.7143 NPC157193
Intermediate Similarity 0.7143 NPC282143
Intermediate Similarity 0.7083 NPC321087
Intermediate Similarity 0.7083 NPC277475
Intermediate Similarity 0.7 NPC323574
Remote Similarity 0.6939 NPC112363
Remote Similarity 0.6863 NPC124963
Remote Similarity 0.6863 NPC326533
Remote Similarity 0.6863 NPC233726
Remote Similarity 0.6863 NPC23134
Remote Similarity 0.6842 NPC172622
Remote Similarity 0.6667 NPC301586
Remote Similarity 0.6667 NPC33415
Remote Similarity 0.6667 NPC227267
Remote Similarity 0.6607 NPC182903
Remote Similarity 0.6604 NPC165198
Remote Similarity 0.6604 NPC58629
Remote Similarity 0.6604 NPC130683
Remote Similarity 0.6604 NPC242073
Remote Similarity 0.6604 NPC323361
Remote Similarity 0.6604 NPC246558
Remote Similarity 0.6604 NPC107914
Remote Similarity 0.6604 NPC89145
Remote Similarity 0.6604 NPC269166
Remote Similarity 0.6604 NPC67660
Remote Similarity 0.6604 NPC145112
Remote Similarity 0.6604 NPC157514
Remote Similarity 0.6596 NPC320189
Remote Similarity 0.6596 NPC298699
Remote Similarity 0.6596 NPC134252
Remote Similarity 0.6596 NPC86191
Remote Similarity 0.6596 NPC291502
Remote Similarity 0.6596 NPC213159
Remote Similarity 0.6596 NPC317182
Remote Similarity 0.6538 NPC329095
Remote Similarity 0.6481 NPC303727
Remote Similarity 0.6415 NPC103672
Remote Similarity 0.6415 NPC320043
Remote Similarity 0.641 NPC320326
Remote Similarity 0.64 NPC8597
Remote Similarity 0.64 NPC314613
Remote Similarity 0.6327 NPC62014
Remote Similarity 0.6316 NPC476209
Remote Similarity 0.6296 NPC314821
Remote Similarity 0.6296 NPC317626
Remote Similarity 0.6296 NPC317501
Remote Similarity 0.6275 NPC172086
Remote Similarity 0.6275 NPC247546
Remote Similarity 0.625 NPC148424
Remote Similarity 0.6154 NPC325822
Remote Similarity 0.6154 NPC61270
Remote Similarity 0.614 NPC472025
Remote Similarity 0.614 NPC219040
Remote Similarity 0.6066 NPC476702
Remote Similarity 0.6034 NPC322855
Remote Similarity 0.6034 NPC34877
Remote Similarity 0.6034 NPC320032
Remote Similarity 0.6034 NPC317023
Remote Similarity 0.6034 NPC290179
Remote Similarity 0.5932 NPC143326
Remote Similarity 0.5918 NPC313565
Remote Similarity 0.5918 NPC228782
Remote Similarity 0.5918 NPC259982
Remote Similarity 0.5897 NPC213764
Remote Similarity 0.5862 NPC293692
Remote Similarity 0.5862 NPC322148
Remote Similarity 0.5862 NPC220922
Remote Similarity 0.5854 NPC325345
Remote Similarity 0.5833 NPC477753
Remote Similarity 0.5833 NPC477762
Remote Similarity 0.5833 NPC155457
Remote Similarity 0.5833 NPC477750
Remote Similarity 0.5833 NPC472026
Remote Similarity 0.5833 NPC477763
Remote Similarity 0.5833 NPC477755
Remote Similarity 0.5833 NPC477757
Remote Similarity 0.5818 NPC322803
Remote Similarity 0.5818 NPC277878
Remote Similarity 0.5818 NPC278465
Remote Similarity 0.5818 NPC325153
Remote Similarity 0.5818 NPC321102
Remote Similarity 0.575 NPC560
Remote Similarity 0.5741 NPC329128
Remote Similarity 0.5741 NPC322158
Remote Similarity 0.5714 NPC196612
Remote Similarity 0.5714 NPC110884
Remote Similarity 0.5686 NPC85078
Remote Similarity 0.5667 NPC174485
Remote Similarity 0.5645 NPC325773
Remote Similarity 0.5645 NPC268243
Remote Similarity 0.5645 NPC277570
Remote Similarity 0.5641 NPC199270
Remote Similarity 0.5641 NPC157340
Remote Similarity 0.5636 NPC474331
Remote Similarity 0.5614 NPC289979
Remote Similarity 0.5614 NPC327257
Remote Similarity 0.561 NPC272307

Drug Structure

External Identifiers

TTD   DNCL002497
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   15942827
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  146.06
ALogP  -1.4072
MLogP  1.68
XLogP  -1.86
HDA  4
HBD  2
Rotatable Bonds  5
TPSA  65.52
RO5 Violation  0