Drug Information

Drug ID:  NPD766
Drug Name:  
Molecular Formula:  C12H15Cl2NO3
Canonical SMILES:  ClCCN(=O)(c1ccc(cc1)CC(=O)O)CCCl
Standard InCHI:  InChI=1S/C12H15Cl2NO3/c13-5-7-15(18,8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
Standard InCHIKey:  QSHNQORUBZSFFT-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD766

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 0.7536 NPC314098
Intermediate Similarity 0.7222 NPC287358
Intermediate Similarity 0.7092 NPC314431
Intermediate Similarity 0.705 NPC472244
Intermediate Similarity 0.705 NPC470343
Intermediate Similarity 0.7014 NPC253476
Intermediate Similarity 0.7 NPC314278
Remote Similarity 0.6959 NPC43477
Remote Similarity 0.6953 NPC476198
Remote Similarity 0.6892 NPC242933
Remote Similarity 0.6892 NPC472243
Remote Similarity 0.6809 NPC205946
Remote Similarity 0.6791 NPC57051
Remote Similarity 0.6779 NPC315051
Remote Similarity 0.6776 NPC472242
Remote Similarity 0.6736 NPC280807
Remote Similarity 0.6691 NPC150323
Remote Similarity 0.6689 NPC159589
Remote Similarity 0.6689 NPC472241
Remote Similarity 0.6643 NPC322433
Remote Similarity 0.6623 NPC478039
Remote Similarity 0.6622 NPC173295
Remote Similarity 0.662 NPC317758
Remote Similarity 0.6619 NPC226143
Remote Similarity 0.6552 NPC150863
Remote Similarity 0.6547 NPC228515
Remote Similarity 0.6547 NPC229353
Remote Similarity 0.6507 NPC472245
Remote Similarity 0.65 NPC291962
Remote Similarity 0.65 NPC177684
Remote Similarity 0.649 NPC319645
Remote Similarity 0.6483 NPC72473
Remote Similarity 0.6483 NPC58827
Remote Similarity 0.6483 NPC307437
Remote Similarity 0.6479 NPC39818
Remote Similarity 0.6454 NPC316582
Remote Similarity 0.6454 NPC112373
Remote Similarity 0.6454 NPC258531
Remote Similarity 0.6454 NPC161956
Remote Similarity 0.6454 NPC130931
Remote Similarity 0.642 NPC36495
Remote Similarity 0.6408 NPC257490
Remote Similarity 0.6387 NPC314186
Remote Similarity 0.638 NPC27904
Remote Similarity 0.6357 NPC322598
Remote Similarity 0.6345 NPC474926
Remote Similarity 0.6341 NPC199737
Remote Similarity 0.6337 NPC476428
Remote Similarity 0.6333 NPC322488
Remote Similarity 0.6316 NPC159722
Remote Similarity 0.6316 NPC67043
Remote Similarity 0.6308 NPC12730
Remote Similarity 0.6289 NPC144691
Remote Similarity 0.6284 NPC187231
Remote Similarity 0.6284 NPC194562
Remote Similarity 0.628 NPC201424
Remote Similarity 0.6279 NPC293628
Remote Similarity 0.6279 NPC122493
Remote Similarity 0.6279 NPC10781
Remote Similarity 0.625 NPC314223
Remote Similarity 0.6243 NPC288305
Remote Similarity 0.6228 NPC472115
Remote Similarity 0.6228 NPC472114
Remote Similarity 0.6218 NPC308197
Remote Similarity 0.6213 NPC318183
Remote Similarity 0.6196 NPC63370
Remote Similarity 0.6196 NPC29285
Remote Similarity 0.6196 NPC36836
Remote Similarity 0.619 NPC250476
Remote Similarity 0.6182 NPC474058
Remote Similarity 0.6174 NPC477432
Remote Similarity 0.6169 NPC315224
Remote Similarity 0.6165 NPC164859
Remote Similarity 0.6165 NPC178681
Remote Similarity 0.6164 NPC192533
Remote Similarity 0.6164 NPC226794
Remote Similarity 0.6163 NPC476326
Remote Similarity 0.6159 NPC61013
Remote Similarity 0.6159 NPC123241
Remote Similarity 0.6154 NPC324569
Remote Similarity 0.6148 NPC285773
Remote Similarity 0.6145 NPC35510
Remote Similarity 0.6145 NPC253667
Remote Similarity 0.614 NPC329338
Remote Similarity 0.614 NPC469726
Remote Similarity 0.6133 NPC231382
Remote Similarity 0.6131 NPC158854
Remote Similarity 0.6131 NPC41717
Remote Similarity 0.6125 NPC300596
Remote Similarity 0.6125 NPC237649
Remote Similarity 0.6121 NPC471122
Remote Similarity 0.6121 NPC193410
Remote Similarity 0.6118 NPC112336
Remote Similarity 0.6118 NPC474814
Remote Similarity 0.6115 NPC478040
Remote Similarity 0.6114 NPC470317
Remote Similarity 0.6111 NPC179605
Remote Similarity 0.6111 NPC279385
Remote Similarity 0.6104 NPC122553
Remote Similarity 0.6101 NPC146370
Remote Similarity 0.6095 NPC470971
Remote Similarity 0.6094 NPC323164
Remote Similarity 0.6087 NPC318086
Remote Similarity 0.6084 NPC248117
Remote Similarity 0.6084 NPC315368
Remote Similarity 0.6074 NPC478076
Remote Similarity 0.6069 NPC103292
Remote Similarity 0.6061 NPC211525
Remote Similarity 0.6061 NPC153694
Remote Similarity 0.6059 NPC471778
Remote Similarity 0.6049 NPC475763
Remote Similarity 0.6048 NPC476231
Remote Similarity 0.6048 NPC293458
Remote Similarity 0.6047 NPC476483
Remote Similarity 0.6045 NPC471317
Remote Similarity 0.6027 NPC268534
Remote Similarity 0.6027 NPC291027
Remote Similarity 0.6027 NPC169485
Remote Similarity 0.6027 NPC213126
Remote Similarity 0.6027 NPC317474
Remote Similarity 0.6027 NPC84281
Remote Similarity 0.6025 NPC242000
Remote Similarity 0.6024 NPC243673
Remote Similarity 0.6024 NPC97380
Remote Similarity 0.6024 NPC63210
Remote Similarity 0.6024 NPC148468
Remote Similarity 0.6024 NPC310403
Remote Similarity 0.6024 NPC263709
Remote Similarity 0.6023 NPC292265
Remote Similarity 0.6012 NPC313757
Remote Similarity 0.6012 NPC189116
Remote Similarity 0.6012 NPC476441
Remote Similarity 0.6012 NPC204867
Remote Similarity 0.6012 NPC328270
Remote Similarity 0.6 NPC122235
Remote Similarity 0.6 NPC259678
Remote Similarity 0.5988 NPC225319
Remote Similarity 0.5988 NPC309531
Remote Similarity 0.5988 NPC322644
Remote Similarity 0.5988 NPC472102
Remote Similarity 0.5987 NPC476685
Remote Similarity 0.5987 NPC470301
Remote Similarity 0.5987 NPC476687
Remote Similarity 0.5987 NPC476689
Remote Similarity 0.5986 NPC254698
Remote Similarity 0.5977 NPC111275
Remote Similarity 0.5976 NPC471124
Remote Similarity 0.5975 NPC190945
Remote Similarity 0.5971 NPC313981
Remote Similarity 0.597 NPC291610
Remote Similarity 0.5963 NPC315829
Remote Similarity 0.5962 NPC181527
Remote Similarity 0.5955 NPC472209
Remote Similarity 0.5955 NPC469460
Remote Similarity 0.5952 NPC282339
Remote Similarity 0.5952 NPC88970
Remote Similarity 0.5952 NPC322387
Remote Similarity 0.5952 NPC176983
Remote Similarity 0.5952 NPC472120
Remote Similarity 0.5952 NPC472117
Remote Similarity 0.5952 NPC99632
Remote Similarity 0.5952 NPC472101
Remote Similarity 0.5952 NPC286871
Remote Similarity 0.5943 NPC218594
Remote Similarity 0.5943 NPC99043
Remote Similarity 0.5943 NPC474815
Remote Similarity 0.5941 NPC278887
Remote Similarity 0.5941 NPC182131
Remote Similarity 0.594 NPC75496
Remote Similarity 0.5921 NPC316746
Remote Similarity 0.5915 NPC471318
Remote Similarity 0.5915 NPC205652
Remote Similarity 0.5915 NPC470550
Remote Similarity 0.5912 NPC313293
Remote Similarity 0.5912 NPC469537
Remote Similarity 0.5909 NPC184437
Remote Similarity 0.5909 NPC162417
Remote Similarity 0.5909 NPC316104
Remote Similarity 0.5906 NPC224970
Remote Similarity 0.5906 NPC474847
Remote Similarity 0.5906 NPC223595
Remote Similarity 0.5906 NPC167724
Remote Similarity 0.5906 NPC473484
Remote Similarity 0.5906 NPC78020
Remote Similarity 0.5906 NPC329064
Remote Similarity 0.5902 NPC127343
Remote Similarity 0.5899 NPC471742
Remote Similarity 0.5899 NPC97584
Remote Similarity 0.5894 NPC209389
Remote Similarity 0.5893 NPC143457
Remote Similarity 0.5886 NPC471164
Remote Similarity 0.5882 NPC38262
Remote Similarity 0.5882 NPC52059
Remote Similarity 0.5882 NPC472106
Remote Similarity 0.5882 NPC470069
Remote Similarity 0.5882 NPC471130
Remote Similarity 0.5875 NPC323798
Remote Similarity 0.5871 NPC300299
Remote Similarity 0.587 NPC172170
Remote Similarity 0.5867 NPC65310

Drug Structure

External Identifiers

TTD   DIB014978
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   158363
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  291.04
ALogP  
MLogP  2.12
XLogP  
HDA  2
HBD  1
Rotatable Bonds  10
TPSA  54.37
RO5 Violation  0