Drug Information

Drug ID:  NPD4805
Drug Name:  Lapyrium
Molecular Formula:  C21H34N2O3
Canonical SMILES:  CCCCCCCCCCCC(=O)OCCN=C(C[n+]1ccccc1)O
Standard InCHI:  InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1
Standard InCHIKey:  UGJWZYARKOFRDB-UHFFFAOYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4805

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 0.8071 NPC471313
Intermediate Similarity 0.8071 NPC471311
Intermediate Similarity 0.8025 NPC477975
Intermediate Similarity 0.7793 NPC322488
Intermediate Similarity 0.7755 NPC328029
Intermediate Similarity 0.7669 NPC477976
Intermediate Similarity 0.7632 NPC471323
Intermediate Similarity 0.7584 NPC471312
Intermediate Similarity 0.7531 NPC41717
Intermediate Similarity 0.7515 NPC469938
Intermediate Similarity 0.7484 NPC477974
Intermediate Similarity 0.7468 NPC263455
Intermediate Similarity 0.7467 NPC65408
Intermediate Similarity 0.7419 NPC302159
Intermediate Similarity 0.7413 NPC290094
Intermediate Similarity 0.74 NPC29702
Intermediate Similarity 0.7365 NPC324611
Intermediate Similarity 0.7357 NPC471402
Intermediate Similarity 0.7357 NPC297486
Intermediate Similarity 0.7357 NPC240136
Intermediate Similarity 0.7346 NPC71079
Intermediate Similarity 0.7301 NPC474217
Intermediate Similarity 0.7283 NPC328798
Intermediate Similarity 0.7279 NPC89490
Intermediate Similarity 0.7263 NPC50997
Intermediate Similarity 0.7263 NPC160127
Intermediate Similarity 0.726 NPC202957
Intermediate Similarity 0.726 NPC169625
Intermediate Similarity 0.7256 NPC85918
Intermediate Similarity 0.7251 NPC325093
Intermediate Similarity 0.7248 NPC471322
Intermediate Similarity 0.7241 NPC476322
Intermediate Similarity 0.7237 NPC472288
Intermediate Similarity 0.723 NPC475090
Intermediate Similarity 0.723 NPC329896
Intermediate Similarity 0.723 NPC475105
Intermediate Similarity 0.7212 NPC278366
Intermediate Similarity 0.7212 NPC127730
Intermediate Similarity 0.7188 NPC312860
Intermediate Similarity 0.7188 NPC107287
Intermediate Similarity 0.7176 NPC248462
Intermediate Similarity 0.7168 NPC318020
Intermediate Similarity 0.7162 NPC313823
Intermediate Similarity 0.7143 NPC182814
Intermediate Similarity 0.7118 NPC84827
Intermediate Similarity 0.7118 NPC145885
Intermediate Similarity 0.7118 NPC14113
Intermediate Similarity 0.711 NPC207851
Intermediate Similarity 0.7091 NPC469813
Intermediate Similarity 0.7091 NPC78375
Intermediate Similarity 0.7091 NPC476446
Intermediate Similarity 0.7086 NPC325775
Intermediate Similarity 0.7076 NPC248041
Intermediate Similarity 0.7076 NPC126709
Intermediate Similarity 0.707 NPC230085
Intermediate Similarity 0.707 NPC159630
Intermediate Similarity 0.7068 NPC83987
Intermediate Similarity 0.7062 NPC117244
Intermediate Similarity 0.7062 NPC127647
Intermediate Similarity 0.7062 NPC473763
Intermediate Similarity 0.7059 NPC267885
Intermediate Similarity 0.7052 NPC143533
Intermediate Similarity 0.7052 NPC327373
Intermediate Similarity 0.7052 NPC322043
Intermediate Similarity 0.7039 NPC20593
Intermediate Similarity 0.7039 NPC135950
Intermediate Similarity 0.7034 NPC48564
Intermediate Similarity 0.7034 NPC265605
Intermediate Similarity 0.7034 NPC182570
Intermediate Similarity 0.7029 NPC235684
Intermediate Similarity 0.702 NPC256893
Intermediate Similarity 0.7019 NPC284348
Intermediate Similarity 0.7018 NPC64436
Intermediate Similarity 0.7013 NPC114310
Intermediate Similarity 0.7007 NPC231655
Intermediate Similarity 0.7 NPC203468
Intermediate Similarity 0.7 NPC476131
Intermediate Similarity 0.7 NPC149155
Intermediate Similarity 0.7 NPC110500
Remote Similarity 0.6986 NPC329825
Remote Similarity 0.698 NPC212125
Remote Similarity 0.6978 NPC123395
Remote Similarity 0.6978 NPC27802
Remote Similarity 0.6977 NPC213468
Remote Similarity 0.6977 NPC283219
Remote Similarity 0.6964 NPC78020
Remote Similarity 0.6957 NPC476874
Remote Similarity 0.6954 NPC315320
Remote Similarity 0.6954 NPC69914
Remote Similarity 0.6951 NPC129721
Remote Similarity 0.6951 NPC116573
Remote Similarity 0.6937 NPC112741
Remote Similarity 0.6937 NPC257142
Remote Similarity 0.6936 NPC471997
Remote Similarity 0.6936 NPC317010
Remote Similarity 0.6933 NPC471589
Remote Similarity 0.6923 NPC85443
Remote Similarity 0.6923 NPC149708
Remote Similarity 0.6918 NPC167400
Remote Similarity 0.6915 NPC478158
Remote Similarity 0.6914 NPC472119
Remote Similarity 0.6897 NPC71037
Remote Similarity 0.6886 NPC311276
Remote Similarity 0.6885 NPC103361
Remote Similarity 0.6884 NPC76540
Remote Similarity 0.6867 NPC165370
Remote Similarity 0.6848 NPC469762
Remote Similarity 0.6848 NPC138018
Remote Similarity 0.6829 NPC209362
Remote Similarity 0.6828 NPC91958
Remote Similarity 0.6818 NPC46895
Remote Similarity 0.6813 NPC109922
Remote Similarity 0.6806 NPC318299
Remote Similarity 0.6804 NPC281049
Remote Similarity 0.6798 NPC472323
Remote Similarity 0.6796 NPC103230
Remote Similarity 0.6788 NPC469785
Remote Similarity 0.6784 NPC249614
Remote Similarity 0.6776 NPC71236
Remote Similarity 0.6771 NPC317752
Remote Similarity 0.6771 NPC54744
Remote Similarity 0.6769 NPC313804
Remote Similarity 0.6769 NPC315804
Remote Similarity 0.6768 NPC469765
Remote Similarity 0.6768 NPC469786
Remote Similarity 0.6768 NPC469763
Remote Similarity 0.6768 NPC259644
Remote Similarity 0.6768 NPC73952
Remote Similarity 0.6768 NPC25008
Remote Similarity 0.6768 NPC469760
Remote Similarity 0.676 NPC321708
Remote Similarity 0.6758 NPC57994
Remote Similarity 0.6758 NPC289299
Remote Similarity 0.6757 NPC470279
Remote Similarity 0.6755 NPC306397
Remote Similarity 0.6747 NPC213914
Remote Similarity 0.6743 NPC15840
Remote Similarity 0.6743 NPC61011
Remote Similarity 0.6743 NPC469896
Remote Similarity 0.6742 NPC94752
Remote Similarity 0.6742 NPC62749
Remote Similarity 0.6736 NPC478157
Remote Similarity 0.6733 NPC151489
Remote Similarity 0.6727 NPC70922
Remote Similarity 0.6727 NPC75540
Remote Similarity 0.6727 NPC211572
Remote Similarity 0.6727 NPC80597
Remote Similarity 0.6727 NPC212376
Remote Similarity 0.6724 NPC234987
Remote Similarity 0.6724 NPC111275
Remote Similarity 0.6723 NPC228835
Remote Similarity 0.672 NPC316403
Remote Similarity 0.672 NPC475835
Remote Similarity 0.6718 NPC314270
Remote Similarity 0.6712 NPC143603
Remote Similarity 0.6705 NPC113626
Remote Similarity 0.6703 NPC313421
Remote Similarity 0.6686 NPC273532
Remote Similarity 0.6686 NPC253810
Remote Similarity 0.6686 NPC55772
Remote Similarity 0.6685 NPC62510
Remote Similarity 0.6685 NPC472097
Remote Similarity 0.6685 NPC262898
Remote Similarity 0.6684 NPC57398
Remote Similarity 0.6667 NPC203754
Remote Similarity 0.6667 NPC220523
Remote Similarity 0.6667 NPC238457
Remote Similarity 0.6667 NPC175474
Remote Similarity 0.6667 NPC150048
Remote Similarity 0.6667 NPC469358
Remote Similarity 0.6667 NPC27740
Remote Similarity 0.6667 NPC159125
Remote Similarity 0.6649 NPC472752
Remote Similarity 0.6649 NPC474916
Remote Similarity 0.6648 NPC315555
Remote Similarity 0.6647 NPC471178
Remote Similarity 0.6643 NPC235843
Remote Similarity 0.663 NPC179701
Remote Similarity 0.663 NPC469489
Remote Similarity 0.663 NPC472116
Remote Similarity 0.6629 NPC211997
Remote Similarity 0.6629 NPC83774
Remote Similarity 0.6628 NPC116961
Remote Similarity 0.6627 NPC471177
Remote Similarity 0.6627 NPC124542
Remote Similarity 0.6627 NPC59779
Remote Similarity 0.6623 NPC146373
Remote Similarity 0.6623 NPC166424
Remote Similarity 0.6623 NPC245244
Remote Similarity 0.6614 NPC327592
Remote Similarity 0.6614 NPC473376
Remote Similarity 0.6608 NPC114637
Remote Similarity 0.6608 NPC160105
Remote Similarity 0.6606 NPC70406
Remote Similarity 0.6597 NPC473901
Remote Similarity 0.6596 NPC193761
Remote Similarity 0.6592 NPC472107
Remote Similarity 0.6592 NPC282103
Remote Similarity 0.6592 NPC79062
Remote Similarity 0.6591 NPC141377

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  363.26
ALogP  -4.5253
MLogP  3.22
XLogP  6.522
HDA  4
HBD  1
Rotatable Bonds  18
TPSA  62.77
RO5 Violation  2