Drug Information

Drug ID:  NPD107
Drug Name:  Aluminium Nicotinate
Molecular Formula:  3C6H5NO2.Al
Canonical SMILES:  [O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[Al+3]
Standard InCHI:  InChI=1S/3C6H5NO2.Al/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
Standard InCHIKey:  NSFYKDVWNTWJOK-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD107

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 0.9778 NPC159630
High Similarity 0.9778 NPC230085
High Similarity 0.9706 NPC167400
High Similarity 0.9565 NPC112741
High Similarity 0.9296 NPC312860
High Similarity 0.9296 NPC107287
High Similarity 0.9231 NPC263455
High Similarity 0.9041 NPC113812
High Similarity 0.8777 NPC114310
High Similarity 0.8603 NPC471589
High Similarity 0.8571 NPC273532
Intermediate Similarity 0.844 NPC29702
Intermediate Similarity 0.8408 NPC476419
Intermediate Similarity 0.8333 NPC249614
Intermediate Similarity 0.825 NPC317010
Intermediate Similarity 0.8227 NPC322488
Intermediate Similarity 0.8129 NPC165370
Intermediate Similarity 0.8129 NPC306397
Intermediate Similarity 0.8129 NPC212125
Intermediate Similarity 0.8054 NPC302159
Intermediate Similarity 0.7963 NPC164340
Intermediate Similarity 0.7911 NPC41717
Intermediate Similarity 0.7665 NPC207851
Intermediate Similarity 0.7647 NPC105811
Intermediate Similarity 0.7632 NPC467188
Intermediate Similarity 0.7603 NPC330326
Intermediate Similarity 0.7588 NPC44354
Intermediate Similarity 0.7566 NPC471323
Intermediate Similarity 0.7516 NPC33229
Intermediate Similarity 0.7515 NPC282103
Intermediate Similarity 0.75 NPC70406
Intermediate Similarity 0.7471 NPC135950
Intermediate Similarity 0.745 NPC328029
Intermediate Similarity 0.7448 NPC313823
Intermediate Similarity 0.7444 NPC76540
Intermediate Similarity 0.7436 NPC313889
Intermediate Similarity 0.7427 NPC278434
Intermediate Similarity 0.7405 NPC209362
Intermediate Similarity 0.7405 NPC229055
Intermediate Similarity 0.7401 NPC103361
Intermediate Similarity 0.7361 NPC151489
Intermediate Similarity 0.7358 NPC74357
Intermediate Similarity 0.7342 NPC251391
Intermediate Similarity 0.7312 NPC213914
Intermediate Similarity 0.7299 NPC138370
Intermediate Similarity 0.7293 NPC289086
Intermediate Similarity 0.7288 NPC329024
Intermediate Similarity 0.7288 NPC90229
Intermediate Similarity 0.7279 NPC27802
Intermediate Similarity 0.7273 NPC146724
Intermediate Similarity 0.7253 NPC309498
Intermediate Similarity 0.7248 NPC194541
Intermediate Similarity 0.7247 NPC474916
Intermediate Similarity 0.7247 NPC320748
Intermediate Similarity 0.7247 NPC324245
Intermediate Similarity 0.7247 NPC59033
Intermediate Similarity 0.7247 NPC317672
Intermediate Similarity 0.7241 NPC83111
Intermediate Similarity 0.7241 NPC469489
Intermediate Similarity 0.7232 NPC109922
Intermediate Similarity 0.723 NPC315320
Intermediate Similarity 0.719 NPC85443
Intermediate Similarity 0.7174 NPC470190
Intermediate Similarity 0.7174 NPC63041
Intermediate Similarity 0.7167 NPC79223
Intermediate Similarity 0.7152 NPC123906
Intermediate Similarity 0.7135 NPC472550
Intermediate Similarity 0.7135 NPC472752
Intermediate Similarity 0.7135 NPC48042
Intermediate Similarity 0.7135 NPC304179
Intermediate Similarity 0.7134 NPC265100
Intermediate Similarity 0.7127 NPC328559
Intermediate Similarity 0.7127 NPC32451
Intermediate Similarity 0.7126 NPC253810
Intermediate Similarity 0.7121 NPC83987
Intermediate Similarity 0.7111 NPC123395
Intermediate Similarity 0.7108 NPC470894
Intermediate Similarity 0.7108 NPC70949
Intermediate Similarity 0.7102 NPC114974
Intermediate Similarity 0.7063 NPC472260
Intermediate Similarity 0.7059 NPC40919
Intermediate Similarity 0.7059 NPC470189
Intermediate Similarity 0.705 NPC235843
Intermediate Similarity 0.7047 NPC71236
Intermediate Similarity 0.7027 NPC471311
Intermediate Similarity 0.7027 NPC471313
Intermediate Similarity 0.7021 NPC323551
Intermediate Similarity 0.7021 NPC472553
Intermediate Similarity 0.7021 NPC280473
Intermediate Similarity 0.7021 NPC476467
Intermediate Similarity 0.7012 NPC322644
Intermediate Similarity 0.7011 NPC25442
Intermediate Similarity 0.7011 NPC295158
Intermediate Similarity 0.7011 NPC12944
Intermediate Similarity 0.7005 NPC309845
Remote Similarity 0.6995 NPC57398
Remote Similarity 0.6994 NPC138018
Remote Similarity 0.6984 NPC165837
Remote Similarity 0.6984 NPC41724
Remote Similarity 0.6984 NPC51008
Remote Similarity 0.6983 NPC202812
Remote Similarity 0.6982 NPC191310
Remote Similarity 0.697 NPC242116
Remote Similarity 0.6966 NPC56170
Remote Similarity 0.6959 NPC219848
Remote Similarity 0.6951 NPC80681
Remote Similarity 0.6948 NPC65408
Remote Similarity 0.6947 NPC319128
Remote Similarity 0.6947 NPC264674
Remote Similarity 0.6947 NPC228331
Remote Similarity 0.6947 NPC4421
Remote Similarity 0.6935 NPC156044
Remote Similarity 0.6927 NPC103230
Remote Similarity 0.6923 NPC471402
Remote Similarity 0.6923 NPC297486
Remote Similarity 0.6923 NPC302647
Remote Similarity 0.6923 NPC240136
Remote Similarity 0.6919 NPC256268
Remote Similarity 0.6914 NPC311282
Remote Similarity 0.6911 NPC207531
Remote Similarity 0.6911 NPC470306
Remote Similarity 0.6911 NPC477910
Remote Similarity 0.6911 NPC62844
Remote Similarity 0.6911 NPC42678
Remote Similarity 0.6911 NPC477909
Remote Similarity 0.6911 NPC193361
Remote Similarity 0.6911 NPC477907
Remote Similarity 0.6879 NPC61011
Remote Similarity 0.6875 NPC206343
Remote Similarity 0.6875 NPC477908
Remote Similarity 0.6875 NPC91958
Remote Similarity 0.6875 NPC471016
Remote Similarity 0.6875 NPC6981
Remote Similarity 0.6875 NPC471014
Remote Similarity 0.6875 NPC118084
Remote Similarity 0.6875 NPC143603
Remote Similarity 0.6875 NPC475408
Remote Similarity 0.6857 NPC285923
Remote Similarity 0.6845 NPC114637
Remote Similarity 0.6842 NPC174421
Remote Similarity 0.6842 NPC256893
Remote Similarity 0.6842 NPC324611
Remote Similarity 0.6839 NPC158020
Remote Similarity 0.6839 NPC75600
Remote Similarity 0.6839 NPC319556
Remote Similarity 0.6839 NPC187494
Remote Similarity 0.6839 NPC473115
Remote Similarity 0.6839 NPC62367
Remote Similarity 0.6839 NPC212768
Remote Similarity 0.6839 NPC473089
Remote Similarity 0.6839 NPC472288
Remote Similarity 0.6839 NPC144779
Remote Similarity 0.6839 NPC6576
Remote Similarity 0.6839 NPC294579
Remote Similarity 0.6818 NPC291517
Remote Similarity 0.6818 NPC23215
Remote Similarity 0.6815 NPC318935
Remote Similarity 0.6812 NPC231655
Remote Similarity 0.6809 NPC266249
Remote Similarity 0.6804 NPC472555
Remote Similarity 0.6804 NPC301368
Remote Similarity 0.6804 NPC84815
Remote Similarity 0.6804 NPC216428
Remote Similarity 0.6802 NPC84347
Remote Similarity 0.68 NPC327373
Remote Similarity 0.68 NPC243058
Remote Similarity 0.6793 NPC470279
Remote Similarity 0.6791 NPC82053
Remote Similarity 0.6786 NPC471178
Remote Similarity 0.6786 NPC42372
Remote Similarity 0.6782 NPC52831
Remote Similarity 0.6782 NPC73994
Remote Similarity 0.6782 NPC325705
Remote Similarity 0.6769 NPC477901
Remote Similarity 0.6763 NPC111275
Remote Similarity 0.6763 NPC83774
Remote Similarity 0.6761 NPC203635
Remote Similarity 0.6761 NPC46895
Remote Similarity 0.676 NPC154339
Remote Similarity 0.6757 NPC290094
Remote Similarity 0.6754 NPC111732
Remote Similarity 0.6748 NPC217021
Remote Similarity 0.6748 NPC109158
Remote Similarity 0.6748 NPC470679
Remote Similarity 0.6744 NPC303225
Remote Similarity 0.6744 NPC469529
Remote Similarity 0.6737 NPC123839
Remote Similarity 0.6735 NPC477912
Remote Similarity 0.6735 NPC182570
Remote Similarity 0.6735 NPC477903
Remote Similarity 0.6735 NPC265605
Remote Similarity 0.6735 NPC48564
Remote Similarity 0.6726 NPC473057
Remote Similarity 0.6726 NPC97367
Remote Similarity 0.6706 NPC78020
Remote Similarity 0.6706 NPC319456
Remote Similarity 0.6701 NPC477911
Remote Similarity 0.6701 NPC127720
Remote Similarity 0.6701 NPC477788
Remote Similarity 0.6701 NPC127026

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  122.02
ALogP  -0.9176
MLogP  1.79
XLogP  0.156
HDA  3
HBD  0
Rotatable Bonds  2
TPSA  53.02
RO5 Violation  0