Drug Information

Drug ID:  NPD846
Drug Name:  Hexylresorcinol
Molecular Formula:  C12H18O2
Canonical SMILES:  CCCCCCc1ccc(cc1O)O
Standard InCHI:  InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
Standard InCHIKey:  WFJIVOKAWHGMBH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD846

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 0.9787 NPC80027
High Similarity 0.9588 NPC119860
High Similarity 0.949 NPC474839
High Similarity 0.94 NPC61885
High Similarity 0.94 NPC63698
High Similarity 0.92 NPC248904
High Similarity 0.9192 NPC227458
High Similarity 0.9192 NPC218879
High Similarity 0.9192 NPC244513
High Similarity 0.9126 NPC4493
High Similarity 0.9126 NPC165770
High Similarity 0.9126 NPC476632
High Similarity 0.9126 NPC225679
High Similarity 0.9109 NPC232523
High Similarity 0.9109 NPC158253
High Similarity 0.9109 NPC204901
High Similarity 0.91 NPC37802
High Similarity 0.9091 NPC106396
High Similarity 0.9091 NPC302219
High Similarity 0.9091 NPC222522
High Similarity 0.9091 NPC168303
High Similarity 0.9091 NPC71002
High Similarity 0.9091 NPC53051
High Similarity 0.9091 NPC94351
High Similarity 0.9091 NPC249828
High Similarity 0.9091 NPC85479
High Similarity 0.9091 NPC313030
High Similarity 0.9091 NPC242342
High Similarity 0.9091 NPC146798
High Similarity 0.9091 NPC24404
High Similarity 0.9082 NPC166761
High Similarity 0.9082 NPC10588
High Similarity 0.9038 NPC166995
High Similarity 0.9038 NPC43525
High Similarity 0.9029 NPC475018
High Similarity 0.902 NPC174981
High Similarity 0.901 NPC99836
High Similarity 0.901 NPC12640
High Similarity 0.901 NPC201662
High Similarity 0.9 NPC102216
High Similarity 0.9 NPC30506
High Similarity 0.899 NPC137415
High Similarity 0.899 NPC147310
High Similarity 0.899 NPC24407
High Similarity 0.899 NPC284011
High Similarity 0.899 NPC11280
High Similarity 0.899 NPC192032
High Similarity 0.899 NPC72947
High Similarity 0.899 NPC294186
High Similarity 0.899 NPC166313
High Similarity 0.8952 NPC117846
High Similarity 0.8936 NPC318325
High Similarity 0.8936 NPC242240
High Similarity 0.8936 NPC123273
High Similarity 0.8932 NPC19808
High Similarity 0.8932 NPC33728
High Similarity 0.8911 NPC292452
High Similarity 0.8868 NPC107240
High Similarity 0.8857 NPC473521
High Similarity 0.8846 NPC224870
High Similarity 0.883 NPC25493
High Similarity 0.883 NPC113460
High Similarity 0.8812 NPC241891
High Similarity 0.88 NPC100340
High Similarity 0.88 NPC143659
High Similarity 0.8788 NPC128723
High Similarity 0.8774 NPC263753
High Similarity 0.8763 NPC128062
High Similarity 0.8762 NPC224527
High Similarity 0.875 NPC202647
High Similarity 0.875 NPC299568
High Similarity 0.875 NPC186385
High Similarity 0.875 NPC204210
High Similarity 0.8738 NPC305603
High Similarity 0.8738 NPC61033
High Similarity 0.8737 NPC177420
High Similarity 0.8737 NPC280347
High Similarity 0.8737 NPC258219
High Similarity 0.8725 NPC134829
High Similarity 0.8723 NPC407
High Similarity 0.8723 NPC23167
High Similarity 0.8723 NPC307235
High Similarity 0.8704 NPC229147
High Similarity 0.8704 NPC54507
High Similarity 0.8704 NPC85292
High Similarity 0.87 NPC275053
High Similarity 0.87 NPC161571
High Similarity 0.87 NPC248573
High Similarity 0.8687 NPC77492
High Similarity 0.8673 NPC26244
High Similarity 0.8673 NPC8392
High Similarity 0.8673 NPC313650
High Similarity 0.866 NPC295295
High Similarity 0.8646 NPC55561
High Similarity 0.8641 NPC39664
High Similarity 0.8641 NPC39097
High Similarity 0.8641 NPC470700
High Similarity 0.8641 NPC109691
High Similarity 0.8641 NPC118286
High Similarity 0.8641 NPC302681
High Similarity 0.8617 NPC197783
High Similarity 0.8617 NPC155393
High Similarity 0.8611 NPC185541
High Similarity 0.8611 NPC464
High Similarity 0.86 NPC252821
High Similarity 0.86 NPC122005
High Similarity 0.8586 NPC473388
High Similarity 0.8571 NPC152415
High Similarity 0.8571 NPC151715
High Similarity 0.8571 NPC27323
High Similarity 0.8571 NPC316301
High Similarity 0.8558 NPC54844
High Similarity 0.8557 NPC45040
High Similarity 0.8557 NPC304541
High Similarity 0.8557 NPC306074
High Similarity 0.8545 NPC144343
High Similarity 0.8545 NPC131118
High Similarity 0.8544 NPC246056
High Similarity 0.8542 NPC70436
High Similarity 0.8526 NPC184169
High Similarity 0.8515 NPC225506
High Similarity 0.8511 NPC248817
High Similarity 0.8511 NPC286904
High Similarity 0.8511 NPC175313
High Similarity 0.85 NPC291789
Intermediate Similarity 0.8485 NPC144682
Intermediate Similarity 0.8469 NPC325292
Intermediate Similarity 0.8469 NPC138117
Intermediate Similarity 0.8455 NPC470760
Intermediate Similarity 0.8455 NPC277588
Intermediate Similarity 0.8454 NPC300017
Intermediate Similarity 0.8454 NPC300478
Intermediate Similarity 0.8454 NPC47950
Intermediate Similarity 0.844 NPC246760
Intermediate Similarity 0.844 NPC84999
Intermediate Similarity 0.844 NPC808
Intermediate Similarity 0.8426 NPC319803
Intermediate Similarity 0.8426 NPC261343
Intermediate Similarity 0.8426 NPC23804
Intermediate Similarity 0.8416 NPC92730
Intermediate Similarity 0.8411 NPC268032
Intermediate Similarity 0.8404 NPC265146
Intermediate Similarity 0.8404 NPC124436
Intermediate Similarity 0.8393 NPC223451
Intermediate Similarity 0.8384 NPC289769
Intermediate Similarity 0.8367 NPC270547
Intermediate Similarity 0.8367 NPC155908
Intermediate Similarity 0.8365 NPC138942
Intermediate Similarity 0.8365 NPC471350
Intermediate Similarity 0.8365 NPC219286
Intermediate Similarity 0.8365 NPC99557
Intermediate Similarity 0.8365 NPC303141
Intermediate Similarity 0.8364 NPC150624
Intermediate Similarity 0.8364 NPC115808
Intermediate Similarity 0.8364 NPC141090
Intermediate Similarity 0.8351 NPC98772
Intermediate Similarity 0.835 NPC168829
Intermediate Similarity 0.8333 NPC129373
Intermediate Similarity 0.8333 NPC213730
Intermediate Similarity 0.8333 NPC248396
Intermediate Similarity 0.8333 NPC48730
Intermediate Similarity 0.8333 NPC72729
Intermediate Similarity 0.8319 NPC24125
Intermediate Similarity 0.8318 NPC168657
Intermediate Similarity 0.8317 NPC152097
Intermediate Similarity 0.8317 NPC6597
Intermediate Similarity 0.8317 NPC79241
Intermediate Similarity 0.8317 NPC225464
Intermediate Similarity 0.8304 NPC191866
Intermediate Similarity 0.8304 NPC217174
Intermediate Similarity 0.83 NPC274678
Intermediate Similarity 0.8288 NPC474933
Intermediate Similarity 0.8288 NPC121259
Intermediate Similarity 0.8288 NPC69261
Intermediate Similarity 0.8288 NPC33270
Intermediate Similarity 0.8283 NPC3358
Intermediate Similarity 0.8283 NPC210497
Intermediate Similarity 0.8283 NPC94139
Intermediate Similarity 0.8283 NPC306884
Intermediate Similarity 0.8283 NPC271440
Intermediate Similarity 0.8283 NPC147284
Intermediate Similarity 0.8283 NPC162314
Intermediate Similarity 0.8269 NPC288411
Intermediate Similarity 0.8265 NPC192
Intermediate Similarity 0.8252 NPC40258
Intermediate Similarity 0.8252 NPC7686
Intermediate Similarity 0.8252 NPC91461
Intermediate Similarity 0.8247 NPC104216
Intermediate Similarity 0.8247 NPC27974
Intermediate Similarity 0.8246 NPC476633
Intermediate Similarity 0.8246 NPC237667
Intermediate Similarity 0.8235 NPC51333
Intermediate Similarity 0.8235 NPC132078
Intermediate Similarity 0.8235 NPC299762
Intermediate Similarity 0.8235 NPC78119
Intermediate Similarity 0.8235 NPC260775
Intermediate Similarity 0.8235 NPC216468
Intermediate Similarity 0.8235 NPC33675
Intermediate Similarity 0.823 NPC69006
Intermediate Similarity 0.8218 NPC132271

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  194.13
ALogP  -1.9589
MLogP  2.56
XLogP  3.827
HDA  0
HBD  2
Rotatable Bonds  8
TPSA  40.46
RO5 Violation  0