Drug Information

Drug ID:  NPD7528
Drug Name:  Benzonatate
Molecular Formula:  C30H53NO11
Canonical SMILES:  COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1ccc(cc1)NCCCC
Standard InCHI:  InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
Standard InCHIKey:  MAFMQEKGGFWBAB-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD7528

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 0.8671 NPC319645
Intermediate Similarity 0.8471 NPC470971
Intermediate Similarity 0.8333 NPC173295
Intermediate Similarity 0.8182 NPC314098
Intermediate Similarity 0.8108 NPC242933
Intermediate Similarity 0.7935 NPC314223
Intermediate Similarity 0.777 NPC253476
Intermediate Similarity 0.7697 NPC43477
Intermediate Similarity 0.7671 NPC122235
Intermediate Similarity 0.7639 NPC226794
Intermediate Similarity 0.7606 NPC150323
Intermediate Similarity 0.7532 NPC472241
Intermediate Similarity 0.75 NPC472242
Intermediate Similarity 0.7466 NPC205946
Intermediate Similarity 0.7429 NPC316405
Intermediate Similarity 0.7362 NPC61013
Intermediate Similarity 0.7362 NPC123241
Intermediate Similarity 0.7347 NPC472244
Intermediate Similarity 0.7347 NPC470343
Intermediate Similarity 0.7317 NPC193410
Intermediate Similarity 0.729 NPC472243
Intermediate Similarity 0.7273 NPC287358
Intermediate Similarity 0.7273 NPC248117
Intermediate Similarity 0.7234 NPC57051
Intermediate Similarity 0.7229 NPC293458
Intermediate Similarity 0.7209 NPC186669
Intermediate Similarity 0.7184 NPC288305
Intermediate Similarity 0.7181 NPC322433
Intermediate Similarity 0.7152 NPC308197
Intermediate Similarity 0.7067 NPC314278
Intermediate Similarity 0.7066 NPC474058
Intermediate Similarity 0.7059 NPC224970
Intermediate Similarity 0.7059 NPC223595
Intermediate Similarity 0.7059 NPC167724
Intermediate Similarity 0.7051 NPC281104
Intermediate Similarity 0.7039 NPC472245
Intermediate Similarity 0.7033 NPC198205
Intermediate Similarity 0.7033 NPC21483
Intermediate Similarity 0.7024 NPC35510
Intermediate Similarity 0.7024 NPC253667
Intermediate Similarity 0.7022 NPC160381
Remote Similarity 0.6986 NPC229353
Remote Similarity 0.6971 NPC6974
Remote Similarity 0.6957 NPC198390
Remote Similarity 0.6954 NPC264482
Remote Similarity 0.6954 NPC203202
Remote Similarity 0.6939 NPC226143
Remote Similarity 0.6936 NPC73280
Remote Similarity 0.6936 NPC191310
Remote Similarity 0.6933 NPC242000
Remote Similarity 0.6919 NPC311054
Remote Similarity 0.6919 NPC112752
Remote Similarity 0.6914 NPC478039
Remote Similarity 0.6913 NPC26285
Remote Similarity 0.691 NPC97584
Remote Similarity 0.691 NPC471742
Remote Similarity 0.6905 NPC36495
Remote Similarity 0.6898 NPC136573
Remote Similarity 0.6898 NPC176371
Remote Similarity 0.6894 NPC314186
Remote Similarity 0.6894 NPC190945
Remote Similarity 0.6892 NPC130931
Remote Similarity 0.689 NPC473329
Remote Similarity 0.6882 NPC90358
Remote Similarity 0.6882 NPC107828
Remote Similarity 0.6882 NPC313757
Remote Similarity 0.6875 NPC99043
Remote Similarity 0.6875 NPC218594
Remote Similarity 0.6872 NPC49184
Remote Similarity 0.6868 NPC22476
Remote Similarity 0.6863 NPC150863
Remote Similarity 0.6854 NPC470317
Remote Similarity 0.6854 NPC159963
Remote Similarity 0.6846 NPC103292
Remote Similarity 0.6842 NPC250476
Remote Similarity 0.6826 NPC161827
Remote Similarity 0.6825 NPC207971
Remote Similarity 0.6818 NPC280807
Remote Similarity 0.6818 NPC314431
Remote Similarity 0.6813 NPC5630
Remote Similarity 0.6813 NPC313293
Remote Similarity 0.6809 NPC232600
Remote Similarity 0.6802 NPC471652
Remote Similarity 0.68 NPC329338
Remote Similarity 0.68 NPC469726
Remote Similarity 0.6796 NPC14994
Remote Similarity 0.6789 NPC268077
Remote Similarity 0.6786 NPC36836
Remote Similarity 0.6786 NPC63370
Remote Similarity 0.6784 NPC189116
Remote Similarity 0.6782 NPC249614
Remote Similarity 0.6782 NPC292265
Remote Similarity 0.6779 NPC279385
Remote Similarity 0.6779 NPC179605
Remote Similarity 0.6778 NPC322621
Remote Similarity 0.6776 NPC203628
Remote Similarity 0.6774 NPC231382
Remote Similarity 0.6772 NPC475223
Remote Similarity 0.6761 NPC84347
Remote Similarity 0.6744 NPC299582
Remote Similarity 0.6737 NPC475448
Remote Similarity 0.6737 NPC246983
Remote Similarity 0.6724 NPC471778
Remote Similarity 0.6721 NPC474059
Remote Similarity 0.672 NPC303214
Remote Similarity 0.6714 NPC38262
Remote Similarity 0.6706 NPC243673
Remote Similarity 0.6706 NPC63210
Remote Similarity 0.6706 NPC310403
Remote Similarity 0.6706 NPC263709
Remote Similarity 0.6706 NPC148468
Remote Similarity 0.6706 NPC97380
Remote Similarity 0.6702 NPC475147
Remote Similarity 0.6702 NPC103361
Remote Similarity 0.6686 NPC139506
Remote Similarity 0.6686 NPC292143
Remote Similarity 0.6685 NPC321211
Remote Similarity 0.6685 NPC25401
Remote Similarity 0.6667 NPC112373
Remote Similarity 0.6667 NPC161956
Remote Similarity 0.6667 NPC315829
Remote Similarity 0.6667 NPC258531
Remote Similarity 0.6667 NPC269457
Remote Similarity 0.6667 NPC93653
Remote Similarity 0.6667 NPC301702
Remote Similarity 0.6649 NPC475133
Remote Similarity 0.6649 NPC100863
Remote Similarity 0.6648 NPC283810
Remote Similarity 0.6647 NPC470069
Remote Similarity 0.6647 NPC52059
Remote Similarity 0.6643 NPC474365
Remote Similarity 0.6643 NPC301943
Remote Similarity 0.663 NPC83111
Remote Similarity 0.6628 NPC99632
Remote Similarity 0.6628 NPC282339
Remote Similarity 0.6628 NPC199737
Remote Similarity 0.6628 NPC176983
Remote Similarity 0.6628 NPC286871
Remote Similarity 0.6615 NPC87714
Remote Similarity 0.6609 NPC472115
Remote Similarity 0.6609 NPC214960
Remote Similarity 0.6609 NPC182131
Remote Similarity 0.6609 NPC279527
Remote Similarity 0.6609 NPC472114
Remote Similarity 0.6606 NPC259678
Remote Similarity 0.6603 NPC194562
Remote Similarity 0.6601 NPC192533
Remote Similarity 0.66 NPC291962
Remote Similarity 0.66 NPC177684
Remote Similarity 0.6598 NPC285192
Remote Similarity 0.6595 NPC138370
Remote Similarity 0.6594 NPC35448
Remote Similarity 0.6594 NPC78701
Remote Similarity 0.6591 NPC318183
Remote Similarity 0.6587 NPC144691
Remote Similarity 0.6584 NPC181527
Remote Similarity 0.6578 NPC135950
Remote Similarity 0.6573 NPC129624
Remote Similarity 0.657 NPC320064
Remote Similarity 0.657 NPC27904
Remote Similarity 0.6568 NPC107287
Remote Similarity 0.6561 NPC71124
Remote Similarity 0.6556 NPC85613
Remote Similarity 0.6556 NPC5167
Remote Similarity 0.6554 NPC177261
Remote Similarity 0.655 NPC153694
Remote Similarity 0.655 NPC211525
Remote Similarity 0.6547 NPC146351
Remote Similarity 0.6543 NPC245916
Remote Similarity 0.6541 NPC316104
Remote Similarity 0.6541 NPC162417
Remote Similarity 0.6536 NPC14849
Remote Similarity 0.6528 NPC474364
Remote Similarity 0.6528 NPC469636
Remote Similarity 0.6524 NPC478040
Remote Similarity 0.6522 NPC276775
Remote Similarity 0.6522 NPC92754
Remote Similarity 0.6522 NPC249912
Remote Similarity 0.6517 NPC328611
Remote Similarity 0.6517 NPC248862
Remote Similarity 0.65 NPC471197
Remote Similarity 0.65 NPC131450
Remote Similarity 0.65 NPC182057
Remote Similarity 0.65 NPC147298
Remote Similarity 0.6495 NPC477161
Remote Similarity 0.6489 NPC243626
Remote Similarity 0.6489 NPC230313
Remote Similarity 0.6486 NPC477998
Remote Similarity 0.6484 NPC314659
Remote Similarity 0.6483 NPC93084
Remote Similarity 0.6483 NPC251854
Remote Similarity 0.6483 NPC174099
Remote Similarity 0.6482 NPC477979
Remote Similarity 0.6475 NPC225060
Remote Similarity 0.6474 NPC307437
Remote Similarity 0.6474 NPC58827
Remote Similarity 0.6474 NPC72473
Remote Similarity 0.6471 NPC39818
Remote Similarity 0.6468 NPC471198
Remote Similarity 0.6465 NPC118940

Drug Structure

External Identifiers

TTD   DAP000514
DrugBank   DB00868
ChEMBL   CHEMBL1374379
IUPHAR/BPS   7611
PharmaGKB   PA164745459
KEGG Drug   D00242
PubChem CID   7699
ChEBI   3032
CAS Number  104-31-4

Drug Properties

Molecular Weight  603.36
ALogP  -2.1004
MLogP  3.44
XLogP  1.354
HDA  12
HBD  1
Rotatable Bonds  35
TPSA  121.4
RO5 Violation  2