Drug Information

Drug ID:  NPD9031
Drug Name:  
Molecular Formula:  C6H13NO5
Canonical SMILES:  OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N
Standard InCHI:  InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
Standard InCHIKey:  MSWZFWKMSRAUBD-QZABAPFNSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9031

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 NPC129100
High Similarity 1.0 NPC322801
High Similarity 1.0 NPC291650
Intermediate Similarity 0.8382 NPC223174
Intermediate Similarity 0.8382 NPC327486
Intermediate Similarity 0.8382 NPC327753
Intermediate Similarity 0.8356 NPC318258
Intermediate Similarity 0.8133 NPC315969
Intermediate Similarity 0.8026 NPC263058
Intermediate Similarity 0.7867 NPC70574
Intermediate Similarity 0.7867 NPC83248
Intermediate Similarity 0.7867 NPC100204
Intermediate Similarity 0.7792 NPC165119
Intermediate Similarity 0.7733 NPC98750
Intermediate Similarity 0.7662 NPC36927
Intermediate Similarity 0.7662 NPC271772
Intermediate Similarity 0.7625 NPC313552
Intermediate Similarity 0.76 NPC314772
Intermediate Similarity 0.76 NPC314968
Intermediate Similarity 0.7536 NPC315980
Intermediate Similarity 0.7531 NPC477060
Intermediate Similarity 0.7531 NPC43850
Intermediate Similarity 0.7531 NPC314007
Intermediate Similarity 0.7531 NPC314408
Intermediate Similarity 0.7531 NPC123746
Intermediate Similarity 0.7531 NPC214376
Intermediate Similarity 0.7531 NPC470282
Intermediate Similarity 0.75 NPC316807
Intermediate Similarity 0.7407 NPC306838
Intermediate Similarity 0.7353 NPC150680
Intermediate Similarity 0.7353 NPC2432
Intermediate Similarity 0.7353 NPC218150
Intermediate Similarity 0.7353 NPC22774
Intermediate Similarity 0.7353 NPC69669
Intermediate Similarity 0.7353 NPC306462
Intermediate Similarity 0.7349 NPC176381
Intermediate Similarity 0.7349 NPC195969
Intermediate Similarity 0.7143 NPC198341
Intermediate Similarity 0.7143 NPC471780
Intermediate Similarity 0.7143 NPC471892
Intermediate Similarity 0.7143 NPC75435
Intermediate Similarity 0.7143 NPC223386
Intermediate Similarity 0.7143 NPC142290
Intermediate Similarity 0.7093 NPC315334
Intermediate Similarity 0.7073 NPC83839
Intermediate Similarity 0.7051 NPC150557
Intermediate Similarity 0.7042 NPC303798
Intermediate Similarity 0.7042 NPC286851
Intermediate Similarity 0.7027 NPC285014
Intermediate Similarity 0.7027 NPC28959
Intermediate Similarity 0.7027 NPC137554
Intermediate Similarity 0.7027 NPC299603
Intermediate Similarity 0.7027 NPC255535
Remote Similarity 0.6951 NPC125253
Remote Similarity 0.6951 NPC253975
Remote Similarity 0.6951 NPC192025
Remote Similarity 0.6932 NPC330590
Remote Similarity 0.6912 NPC143809
Remote Similarity 0.6912 NPC290106
Remote Similarity 0.6912 NPC76726
Remote Similarity 0.6912 NPC193593
Remote Similarity 0.6885 NPC199857
Remote Similarity 0.6885 NPC255377
Remote Similarity 0.6885 NPC285364
Remote Similarity 0.6885 NPC176017
Remote Similarity 0.6885 NPC165846
Remote Similarity 0.6885 NPC69445
Remote Similarity 0.6885 NPC73906
Remote Similarity 0.6885 NPC289758
Remote Similarity 0.6885 NPC21209
Remote Similarity 0.6885 NPC92246
Remote Similarity 0.6875 NPC471420
Remote Similarity 0.6849 NPC471418
Remote Similarity 0.6806 NPC69798
Remote Similarity 0.6806 NPC473952
Remote Similarity 0.6806 NPC116377
Remote Similarity 0.6806 NPC101746
Remote Similarity 0.6806 NPC77191
Remote Similarity 0.6774 NPC321087
Remote Similarity 0.6774 NPC277475
Remote Similarity 0.6757 NPC268922
Remote Similarity 0.6714 NPC62507
Remote Similarity 0.6714 NPC8087
Remote Similarity 0.6667 NPC14144
Remote Similarity 0.6667 NPC170172
Remote Similarity 0.663 NPC471628
Remote Similarity 0.663 NPC315036
Remote Similarity 0.663 NPC56298
Remote Similarity 0.6628 NPC470284
Remote Similarity 0.662 NPC17455
Remote Similarity 0.6591 NPC328646
Remote Similarity 0.6579 NPC476696
Remote Similarity 0.6579 NPC476695
Remote Similarity 0.6579 NPC476694
Remote Similarity 0.6562 NPC42503
Remote Similarity 0.6562 NPC299781
Remote Similarity 0.6562 NPC282143
Remote Similarity 0.6562 NPC157193
Remote Similarity 0.6557 NPC320240
Remote Similarity 0.6557 NPC70756
Remote Similarity 0.6522 NPC204709
Remote Similarity 0.6479 NPC30126
Remote Similarity 0.6479 NPC57846
Remote Similarity 0.6479 NPC474014
Remote Similarity 0.6462 NPC323574
Remote Similarity 0.6456 NPC244539
Remote Similarity 0.6447 NPC473710
Remote Similarity 0.6447 NPC475694
Remote Similarity 0.6438 NPC474928
Remote Similarity 0.6421 NPC221148
Remote Similarity 0.6404 NPC208537
Remote Similarity 0.6404 NPC270005
Remote Similarity 0.6393 NPC291502
Remote Similarity 0.6393 NPC317182
Remote Similarity 0.6393 NPC298699
Remote Similarity 0.6393 NPC134252
Remote Similarity 0.6393 NPC213159
Remote Similarity 0.6393 NPC86191
Remote Similarity 0.6377 NPC8979
Remote Similarity 0.6375 NPC313762
Remote Similarity 0.6364 NPC124963
Remote Similarity 0.6364 NPC326533
Remote Similarity 0.6364 NPC23134
Remote Similarity 0.6364 NPC233726
Remote Similarity 0.6353 NPC476523
Remote Similarity 0.6338 NPC143326
Remote Similarity 0.6301 NPC471419
Remote Similarity 0.6301 NPC163134
Remote Similarity 0.6282 NPC474468
Remote Similarity 0.6264 NPC470283
Remote Similarity 0.625 NPC292345
Remote Similarity 0.6224 NPC317534
Remote Similarity 0.6184 NPC171850
Remote Similarity 0.6184 NPC34291
Remote Similarity 0.6184 NPC126664
Remote Similarity 0.6176 NPC246558
Remote Similarity 0.6176 NPC157514
Remote Similarity 0.6176 NPC317501
Remote Similarity 0.6176 NPC165198
Remote Similarity 0.6176 NPC107914
Remote Similarity 0.6176 NPC317626
Remote Similarity 0.6176 NPC130683
Remote Similarity 0.6176 NPC67660
Remote Similarity 0.6176 NPC323361
Remote Similarity 0.6176 NPC89145
Remote Similarity 0.6176 NPC58629
Remote Similarity 0.6176 NPC145112
Remote Similarity 0.6176 NPC269166
Remote Similarity 0.6176 NPC242073
Remote Similarity 0.6176 NPC314821
Remote Similarity 0.6143 NPC10262
Remote Similarity 0.6143 NPC65832
Remote Similarity 0.6143 NPC311668
Remote Similarity 0.6087 NPC303727
Remote Similarity 0.6066 NPC266553
Remote Similarity 0.604 NPC121479
Remote Similarity 0.604 NPC57436
Remote Similarity 0.6032 NPC29721
Remote Similarity 0.5974 NPC316445
Remote Similarity 0.5957 NPC160066
Remote Similarity 0.5915 NPC148424
Remote Similarity 0.589 NPC68974
Remote Similarity 0.5882 NPC219340
Remote Similarity 0.5876 NPC42320
Remote Similarity 0.5876 NPC188453
Remote Similarity 0.5873 NPC320189
Remote Similarity 0.587 NPC61894
Remote Similarity 0.587 NPC475603
Remote Similarity 0.5867 NPC88898
Remote Similarity 0.5867 NPC106216
Remote Similarity 0.5865 NPC241597
Remote Similarity 0.5833 NPC472025
Remote Similarity 0.5833 NPC219040
Remote Similarity 0.5833 NPC315170
Remote Similarity 0.5797 NPC123814
Remote Similarity 0.5789 NPC233034
Remote Similarity 0.5765 NPC314762
Remote Similarity 0.5758 NPC230789
Remote Similarity 0.5758 NPC314398
Remote Similarity 0.5758 NPC252918
Remote Similarity 0.5758 NPC239705
Remote Similarity 0.5758 NPC314413
Remote Similarity 0.5755 NPC313813
Remote Similarity 0.5753 NPC322855
Remote Similarity 0.5753 NPC290179
Remote Similarity 0.5753 NPC34877
Remote Similarity 0.5753 NPC320032
Remote Similarity 0.5753 NPC317023
Remote Similarity 0.5753 NPC233364
Remote Similarity 0.5753 NPC471421
Remote Similarity 0.573 NPC469363
Remote Similarity 0.5714 NPC272396
Remote Similarity 0.57 NPC322449
Remote Similarity 0.57 NPC92874
Remote Similarity 0.57 NPC62845
Remote Similarity 0.57 NPC189854
Remote Similarity 0.57 NPC166242
Remote Similarity 0.5696 NPC223893
Remote Similarity 0.5694 NPC293551
Remote Similarity 0.5672 NPC96966

Drug Structure

External Identifiers

TTD   DAP001097
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   441477
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  179.08
ALogP  -2.803
MLogP  1.46
XLogP  -1.764
HDA  6
HBD  5
Rotatable Bonds  6
TPSA  116.17
RO5 Violation  0