Drug Information

Drug ID:  NPD9506
Drug Name:  Nicorandil
Molecular Formula:  C8H9N3O4
Canonical SMILES:  O=N(=O)OCCN=C(c1cccnc1)O
Standard InCHI:  InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
Standard InCHIKey:  LBHIOVVIQHSOQN-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9506

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 0.9154 NPC212125
High Similarity 0.9154 NPC165370
High Similarity 0.9037 NPC29702
High Similarity 0.9008 NPC306397
Intermediate Similarity 0.8462 NPC471323
Intermediate Similarity 0.8389 NPC138018
Intermediate Similarity 0.8029 NPC151489
Intermediate Similarity 0.8027 NPC167400
Intermediate Similarity 0.8013 NPC263455
Intermediate Similarity 0.8013 NPC319456
Intermediate Similarity 0.8 NPC315320
Intermediate Similarity 0.7972 NPC328029
Intermediate Similarity 0.7914 NPC471311
Intermediate Similarity 0.7914 NPC471313
Intermediate Similarity 0.7829 NPC312860
Intermediate Similarity 0.7817 NPC256893
Intermediate Similarity 0.7793 NPC114310
Intermediate Similarity 0.7712 NPC107287
Intermediate Similarity 0.7692 NPC324611
Intermediate Similarity 0.7658 NPC471178
Intermediate Similarity 0.7639 NPC322488
Intermediate Similarity 0.7615 NPC76540
Intermediate Similarity 0.76 NPC230085
Intermediate Similarity 0.76 NPC159630
Intermediate Similarity 0.7595 NPC97367
Intermediate Similarity 0.7576 NPC27802
Intermediate Similarity 0.7569 NPC174421
Intermediate Similarity 0.7566 NPC112741
Intermediate Similarity 0.7548 NPC63562
Intermediate Similarity 0.7532 NPC71079
Intermediate Similarity 0.7517 NPC318935
Intermediate Similarity 0.7516 NPC113812
Intermediate Similarity 0.7515 NPC317010
Intermediate Similarity 0.75 NPC98187
Intermediate Similarity 0.75 NPC290094
Intermediate Similarity 0.7484 NPC474217
Intermediate Similarity 0.7484 NPC473057
Intermediate Similarity 0.7468 NPC322976
Intermediate Similarity 0.7468 NPC63338
Intermediate Similarity 0.7468 NPC324203
Intermediate Similarity 0.7452 NPC269919
Intermediate Similarity 0.7452 NPC132680
Intermediate Similarity 0.7438 NPC85918
Intermediate Similarity 0.7432 NPC471312
Intermediate Similarity 0.7421 NPC471177
Intermediate Similarity 0.7421 NPC59779
Intermediate Similarity 0.7421 NPC124542
Intermediate Similarity 0.7391 NPC127730
Intermediate Similarity 0.7391 NPC108469
Intermediate Similarity 0.7391 NPC278366
Intermediate Similarity 0.7386 NPC220523
Intermediate Similarity 0.7375 NPC211187
Intermediate Similarity 0.7362 NPC273532
Intermediate Similarity 0.7361 NPC89490
Intermediate Similarity 0.7343 NPC202957
Intermediate Similarity 0.7343 NPC169625
Intermediate Similarity 0.7333 NPC235843
Intermediate Similarity 0.7319 NPC297486
Intermediate Similarity 0.7319 NPC471402
Intermediate Similarity 0.7319 NPC240136
Intermediate Similarity 0.731 NPC475090
Intermediate Similarity 0.731 NPC475105
Intermediate Similarity 0.731 NPC329896
Intermediate Similarity 0.7301 NPC256828
Intermediate Similarity 0.7287 NPC83987
Intermediate Similarity 0.7284 NPC41717
Intermediate Similarity 0.7278 NPC207851
Intermediate Similarity 0.7273 NPC161292
Intermediate Similarity 0.7267 NPC263439
Intermediate Similarity 0.7267 NPC102423
Intermediate Similarity 0.7266 NPC91958
Intermediate Similarity 0.725 NPC131718
Intermediate Similarity 0.7234 NPC48564
Intermediate Similarity 0.7234 NPC265605
Intermediate Similarity 0.7234 NPC182570
Intermediate Similarity 0.7233 NPC212742
Intermediate Similarity 0.7229 NPC203754
Intermediate Similarity 0.7229 NPC150048
Intermediate Similarity 0.7211 NPC471322
Intermediate Similarity 0.7197 NPC153769
Intermediate Similarity 0.7161 NPC302159
Intermediate Similarity 0.7143 NPC143603
Intermediate Similarity 0.7126 NPC476419
Intermediate Similarity 0.7123 NPC471589
Intermediate Similarity 0.7118 NPC48938
Intermediate Similarity 0.7099 NPC48192
Intermediate Similarity 0.7083 NPC476322
Intermediate Similarity 0.7083 NPC27740
Intermediate Similarity 0.7081 NPC84508
Intermediate Similarity 0.7055 NPC162268
Intermediate Similarity 0.7048 NPC158129
Intermediate Similarity 0.7037 NPC25899
Intermediate Similarity 0.7034 NPC146373
Intermediate Similarity 0.7034 NPC245244
Intermediate Similarity 0.7034 NPC166424
Intermediate Similarity 0.7006 NPC313791
Remote Similarity 0.6988 NPC473764
Remote Similarity 0.6988 NPC314940
Remote Similarity 0.6975 NPC230869
Remote Similarity 0.6963 NPC231655
Remote Similarity 0.6946 NPC249614
Remote Similarity 0.6914 NPC129721
Remote Similarity 0.6909 NPC41333
Remote Similarity 0.6897 NPC46358
Remote Similarity 0.6879 NPC284559
Remote Similarity 0.6879 NPC159856
Remote Similarity 0.6871 NPC135488
Remote Similarity 0.6867 NPC54988
Remote Similarity 0.6863 NPC65408
Remote Similarity 0.6846 NPC476131
Remote Similarity 0.6829 NPC279918
Remote Similarity 0.6828 NPC329825
Remote Similarity 0.6824 NPC134586
Remote Similarity 0.6818 NPC472289
Remote Similarity 0.681 NPC469762
Remote Similarity 0.6807 NPC477975
Remote Similarity 0.6802 NPC52831
Remote Similarity 0.6802 NPC325705
Remote Similarity 0.68 NPC282398
Remote Similarity 0.68 NPC69914
Remote Similarity 0.6795 NPC60553
Remote Similarity 0.679 NPC209362
Remote Similarity 0.6788 NPC282231
Remote Similarity 0.6788 NPC177404
Remote Similarity 0.6784 NPC211997
Remote Similarity 0.6784 NPC96890
Remote Similarity 0.6766 NPC160105
Remote Similarity 0.6763 NPC266551
Remote Similarity 0.6763 NPC219963
Remote Similarity 0.6763 NPC470474
Remote Similarity 0.6761 NPC46580
Remote Similarity 0.676 NPC289786
Remote Similarity 0.6755 NPC101165
Remote Similarity 0.675 NPC288445
Remote Similarity 0.6748 NPC469785
Remote Similarity 0.6747 NPC311276
Remote Similarity 0.6746 NPC252590
Remote Similarity 0.6746 NPC470498
Remote Similarity 0.6744 NPC164340
Remote Similarity 0.6743 NPC314002
Remote Similarity 0.6743 NPC62510
Remote Similarity 0.6743 NPC295158
Remote Similarity 0.6742 NPC114974
Remote Similarity 0.6736 NPC11863
Remote Similarity 0.6724 NPC220765
Remote Similarity 0.6712 NPC56856
Remote Similarity 0.6711 NPC330326
Remote Similarity 0.6709 NPC471598
Remote Similarity 0.6708 NPC24678
Remote Similarity 0.6708 NPC105818
Remote Similarity 0.6707 NPC213914
Remote Similarity 0.6706 NPC314603
Remote Similarity 0.669 NPC84268
Remote Similarity 0.6686 NPC184964
Remote Similarity 0.6686 NPC284678
Remote Similarity 0.6686 NPC204717
Remote Similarity 0.6667 NPC36498
Remote Similarity 0.6667 NPC280853
Remote Similarity 0.6667 NPC474561
Remote Similarity 0.6667 NPC49954
Remote Similarity 0.6667 NPC161887
Remote Similarity 0.6667 NPC314372
Remote Similarity 0.6667 NPC473901
Remote Similarity 0.6647 NPC469813
Remote Similarity 0.6647 NPC121658
Remote Similarity 0.6647 NPC476446
Remote Similarity 0.6647 NPC78375
Remote Similarity 0.6647 NPC14651
Remote Similarity 0.6646 NPC141353
Remote Similarity 0.6646 NPC470403
Remote Similarity 0.6646 NPC470404
Remote Similarity 0.6646 NPC190296
Remote Similarity 0.6646 NPC470394
Remote Similarity 0.6629 NPC327373
Remote Similarity 0.6629 NPC32771
Remote Similarity 0.6629 NPC44354
Remote Similarity 0.6629 NPC325093
Remote Similarity 0.6627 NPC63751
Remote Similarity 0.6626 NPC73952
Remote Similarity 0.6626 NPC469763
Remote Similarity 0.6626 NPC259644
Remote Similarity 0.6626 NPC469760
Remote Similarity 0.6626 NPC469765
Remote Similarity 0.6626 NPC469786
Remote Similarity 0.6626 NPC25008
Remote Similarity 0.6624 NPC285016
Remote Similarity 0.6624 NPC245657
Remote Similarity 0.6612 NPC212213
Remote Similarity 0.6612 NPC59033
Remote Similarity 0.661 NPC171171
Remote Similarity 0.6609 NPC24864
Remote Similarity 0.6603 NPC471596
Remote Similarity 0.66 NPC278451
Remote Similarity 0.6588 NPC476518
Remote Similarity 0.6585 NPC211572
Remote Similarity 0.6585 NPC75540
Remote Similarity 0.6585 NPC80597
Remote Similarity 0.6585 NPC212376
Remote Similarity 0.6585 NPC70922
Remote Similarity 0.6585 NPC33229

Drug Structure

External Identifiers

TTD   DAP001409
DrugBank   DB09220
ChEMBL   CHEMBL284906
IUPHAR/BPS   2411
PharmaGKB  
KEGG Drug   D01810
PubChem CID   47528
ChEBI   31905
CAS Number  65141-46-0

Drug Properties

Molecular Weight  211.06
ALogP  -0.2968
MLogP  1.57
XLogP  1.088
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  100.53
RO5 Violation  0