Drug Information

Drug ID:  NPD2680
Drug Name:  Benoxinate Hydrochloride
Molecular Formula:  C17H28N2O3.ClH
Canonical SMILES:  CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC.Cl
Standard InCHI:  InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
Standard InCHIKey:  PRGUDWLMFLCODA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2680

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 0.8487 NPC319645
Intermediate Similarity 0.773 NPC315829
Intermediate Similarity 0.7584 NPC288305
Intermediate Similarity 0.7542 NPC314659
Intermediate Similarity 0.7486 NPC197335
Intermediate Similarity 0.7458 NPC8467
Intermediate Similarity 0.7443 NPC73280
Intermediate Similarity 0.7418 NPC87391
Intermediate Similarity 0.7409 NPC329567
Intermediate Similarity 0.7409 NPC330683
Intermediate Similarity 0.7341 NPC257763
Intermediate Similarity 0.7326 NPC301163
Intermediate Similarity 0.7293 NPC270301
Intermediate Similarity 0.7283 NPC93653
Intermediate Similarity 0.7216 NPC127362
Intermediate Similarity 0.7211 NPC112937
Intermediate Similarity 0.7128 NPC246140
Intermediate Similarity 0.7128 NPC195787
Intermediate Similarity 0.7119 NPC314861
Intermediate Similarity 0.7118 NPC241392
Intermediate Similarity 0.7107 NPC122235
Intermediate Similarity 0.7104 NPC472163
Intermediate Similarity 0.7074 NPC22476
Intermediate Similarity 0.7073 NPC43218
Intermediate Similarity 0.705 NPC39500
Intermediate Similarity 0.7049 NPC98416
Intermediate Similarity 0.7033 NPC315631
Intermediate Similarity 0.7026 NPC207971
Intermediate Similarity 0.7022 NPC471652
Intermediate Similarity 0.7018 NPC214239
Intermediate Similarity 0.7005 NPC478075
Remote Similarity 0.699 NPC268077
Remote Similarity 0.6977 NPC314223
Remote Similarity 0.6962 NPC226794
Remote Similarity 0.6952 NPC262725
Remote Similarity 0.6942 NPC144452
Remote Similarity 0.6935 NPC475133
Remote Similarity 0.6927 NPC108847
Remote Similarity 0.6927 NPC470023
Remote Similarity 0.6923 NPC150323
Remote Similarity 0.6915 NPC21425
Remote Similarity 0.6914 NPC314098
Remote Similarity 0.6912 NPC184408
Remote Similarity 0.6905 NPC301702
Remote Similarity 0.6904 NPC473422
Remote Similarity 0.6901 NPC154922
Remote Similarity 0.689 NPC266425
Remote Similarity 0.6889 NPC470971
Remote Similarity 0.6872 NPC474688
Remote Similarity 0.6872 NPC299582
Remote Similarity 0.6866 NPC187501
Remote Similarity 0.6865 NPC85613
Remote Similarity 0.6856 NPC71124
Remote Similarity 0.6848 NPC173295
Remote Similarity 0.6845 NPC469829
Remote Similarity 0.6842 NPC5630
Remote Similarity 0.6842 NPC45389
Remote Similarity 0.6826 NPC471316
Remote Similarity 0.6818 NPC475147
Remote Similarity 0.6813 NPC205946
Remote Similarity 0.6811 NPC474815
Remote Similarity 0.6809 NPC473007
Remote Similarity 0.6806 NPC28510
Remote Similarity 0.6786 NPC314252
Remote Similarity 0.6777 NPC274640
Remote Similarity 0.6776 NPC39370
Remote Similarity 0.6774 NPC5167
Remote Similarity 0.6774 NPC283810
Remote Similarity 0.6774 NPC35680
Remote Similarity 0.6769 NPC132874
Remote Similarity 0.6769 NPC218733
Remote Similarity 0.6769 NPC265642
Remote Similarity 0.6769 NPC138615
Remote Similarity 0.6768 NPC41216
Remote Similarity 0.6763 NPC225279
Remote Similarity 0.6763 NPC476069
Remote Similarity 0.6761 NPC473186
Remote Similarity 0.6761 NPC139373
Remote Similarity 0.6754 NPC141440
Remote Similarity 0.6751 NPC214368
Remote Similarity 0.6745 NPC223242
Remote Similarity 0.6743 NPC113455
Remote Similarity 0.6742 NPC476443
Remote Similarity 0.6742 NPC133817
Remote Similarity 0.6736 NPC203972
Remote Similarity 0.6736 NPC254957
Remote Similarity 0.6735 NPC5374
Remote Similarity 0.6734 NPC87714
Remote Similarity 0.6732 NPC234772
Remote Similarity 0.6731 NPC240664
Remote Similarity 0.6727 NPC470392
Remote Similarity 0.6722 NPC158900
Remote Similarity 0.6721 NPC471648
Remote Similarity 0.6718 NPC470021
Remote Similarity 0.6717 NPC1464
Remote Similarity 0.6699 NPC195636
Remote Similarity 0.6698 NPC160113
Remote Similarity 0.6698 NPC476220
Remote Similarity 0.6686 NPC242933
Remote Similarity 0.6686 NPC181526
Remote Similarity 0.6684 NPC14622
Remote Similarity 0.6684 NPC73020
Remote Similarity 0.6684 NPC70290
Remote Similarity 0.6684 NPC215098
Remote Similarity 0.6684 NPC124302
Remote Similarity 0.6684 NPC46744
Remote Similarity 0.6684 NPC100863
Remote Similarity 0.6667 NPC473008
Remote Similarity 0.6667 NPC329992
Remote Similarity 0.6667 NPC77777
Remote Similarity 0.6652 NPC120239
Remote Similarity 0.6649 NPC94499
Remote Similarity 0.6649 NPC469830
Remote Similarity 0.6649 NPC28368
Remote Similarity 0.6647 NPC17760
Remote Similarity 0.6635 NPC231924
Remote Similarity 0.6635 NPC208084
Remote Similarity 0.6634 NPC30749
Remote Similarity 0.6632 NPC203628
Remote Similarity 0.6632 NPC313886
Remote Similarity 0.6632 NPC235194
Remote Similarity 0.663 NPC26353
Remote Similarity 0.6627 NPC208022
Remote Similarity 0.6621 NPC475844
Remote Similarity 0.6617 NPC300156
Remote Similarity 0.6616 NPC314100
Remote Similarity 0.6616 NPC72788
Remote Similarity 0.6616 NPC120671
Remote Similarity 0.6616 NPC226652
Remote Similarity 0.6614 NPC469831
Remote Similarity 0.6613 NPC227683
Remote Similarity 0.6612 NPC35345
Remote Similarity 0.6611 NPC231862
Remote Similarity 0.661 NPC119669
Remote Similarity 0.6607 NPC196708
Remote Similarity 0.6606 NPC301501
Remote Similarity 0.6604 NPC470018
Remote Similarity 0.6602 NPC314817
Remote Similarity 0.6602 NPC316297
Remote Similarity 0.6602 NPC118228
Remote Similarity 0.6602 NPC66191
Remote Similarity 0.66 NPC473460
Remote Similarity 0.6596 NPC70092
Remote Similarity 0.6593 NPC153631
Remote Similarity 0.6588 NPC160747
Remote Similarity 0.6585 NPC119722
Remote Similarity 0.6584 NPC321428
Remote Similarity 0.6583 NPC232600
Remote Similarity 0.6582 NPC303214
Remote Similarity 0.658 NPC474059
Remote Similarity 0.6578 NPC9475
Remote Similarity 0.6576 NPC471778
Remote Similarity 0.6576 NPC474858
Remote Similarity 0.6575 NPC476258
Remote Similarity 0.6575 NPC304837
Remote Similarity 0.6571 NPC280799
Remote Similarity 0.6564 NPC124776
Remote Similarity 0.6561 NPC316062
Remote Similarity 0.656 NPC131977
Remote Similarity 0.6558 NPC54626
Remote Similarity 0.6553 NPC268223
Remote Similarity 0.655 NPC119818
Remote Similarity 0.655 NPC474077
Remote Similarity 0.655 NPC2173
Remote Similarity 0.655 NPC328700
Remote Similarity 0.655 NPC202771
Remote Similarity 0.6546 NPC1820
Remote Similarity 0.6545 NPC128683
Remote Similarity 0.6541 NPC112336
Remote Similarity 0.6541 NPC474814
Remote Similarity 0.654 NPC148124
Remote Similarity 0.6536 NPC470708
Remote Similarity 0.6531 NPC469816
Remote Similarity 0.6531 NPC198401
Remote Similarity 0.6531 NPC469815
Remote Similarity 0.6529 NPC476475
Remote Similarity 0.6528 NPC162694
Remote Similarity 0.6526 NPC27887
Remote Similarity 0.6526 NPC476436
Remote Similarity 0.6524 NPC472099
Remote Similarity 0.6522 NPC176113
Remote Similarity 0.6512 NPC66518
Remote Similarity 0.6509 NPC51388
Remote Similarity 0.6505 NPC305542
Remote Similarity 0.6505 NPC127996
Remote Similarity 0.6503 NPC221798
Remote Similarity 0.6503 NPC70172
Remote Similarity 0.6502 NPC308943
Remote Similarity 0.6502 NPC222561
Remote Similarity 0.6502 NPC212123
Remote Similarity 0.65 NPC469732
Remote Similarity 0.65 NPC469450
Remote Similarity 0.6497 NPC477258
Remote Similarity 0.6497 NPC470088
Remote Similarity 0.6495 NPC13249
Remote Similarity 0.6493 NPC99724
Remote Similarity 0.6492 NPC473562
Remote Similarity 0.6491 NPC472243
Remote Similarity 0.6488 NPC297584
Remote Similarity 0.6488 NPC269449

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  308.21
ALogP  -0.7664
MLogP  2.78
XLogP  2.929
HDA  4
HBD  1
Rotatable Bonds  15
TPSA  64.79
RO5 Violation  1