Drug Information

Drug ID:  NPD914
Drug Name:  CB-28
Molecular Formula:  C12H7Cl3
Canonical SMILES:  Clc1ccc(cc1)c1ccc(cc1Cl)Cl
Standard InCHI:  InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H
Standard InCHIKey:  BZTYNSQSZHARAZ-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD914

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 0.7733 NPC113670
Intermediate Similarity 0.7467 NPC246588
Intermediate Similarity 0.7436 NPC267443
Intermediate Similarity 0.7432 NPC119076
Intermediate Similarity 0.7403 NPC291066
Intermediate Similarity 0.725 NPC246822
Intermediate Similarity 0.725 NPC473206
Intermediate Similarity 0.725 NPC139416
Intermediate Similarity 0.725 NPC213570
Intermediate Similarity 0.7237 NPC200624
Intermediate Similarity 0.72 NPC114327
Intermediate Similarity 0.72 NPC36357
Intermediate Similarity 0.716 NPC263385
Intermediate Similarity 0.716 NPC72670
Intermediate Similarity 0.716 NPC251490
Intermediate Similarity 0.7143 NPC22786
Intermediate Similarity 0.7143 NPC71009
Intermediate Similarity 0.7073 NPC158028
Intermediate Similarity 0.7073 NPC39799
Intermediate Similarity 0.7073 NPC1008
Intermediate Similarity 0.7073 NPC135433
Intermediate Similarity 0.7073 NPC226999
Intermediate Similarity 0.7073 NPC280135
Intermediate Similarity 0.7073 NPC87099
Intermediate Similarity 0.7073 NPC193578
Intermediate Similarity 0.7013 NPC135924
Remote Similarity 0.6988 NPC1901
Remote Similarity 0.6974 NPC18259
Remote Similarity 0.6933 NPC198841
Remote Similarity 0.6923 NPC200745
Remote Similarity 0.6923 NPC29680
Remote Similarity 0.6905 NPC96835
Remote Similarity 0.6905 NPC258492
Remote Similarity 0.6842 NPC212114
Remote Similarity 0.6842 NPC300345
Remote Similarity 0.6842 NPC65873
Remote Similarity 0.6842 NPC120441
Remote Similarity 0.6835 NPC88566
Remote Similarity 0.6824 NPC307195
Remote Similarity 0.68 NPC149436
Remote Similarity 0.6795 NPC150196
Remote Similarity 0.6795 NPC134584
Remote Similarity 0.6795 NPC248705
Remote Similarity 0.6795 NPC310758
Remote Similarity 0.6795 NPC238023
Remote Similarity 0.6795 NPC210849
Remote Similarity 0.6795 NPC54368
Remote Similarity 0.675 NPC198023
Remote Similarity 0.675 NPC264470
Remote Similarity 0.675 NPC32312
Remote Similarity 0.675 NPC155172
Remote Similarity 0.6729 NPC91452
Remote Similarity 0.6711 NPC269586
Remote Similarity 0.6709 NPC66517
Remote Similarity 0.6667 NPC36440
Remote Similarity 0.6667 NPC147062
Remote Similarity 0.6667 NPC178527
Remote Similarity 0.6625 NPC45756
Remote Similarity 0.6625 NPC21211
Remote Similarity 0.6606 NPC244403
Remote Similarity 0.6591 NPC245896
Remote Similarity 0.6591 NPC66270
Remote Similarity 0.6591 NPC255345
Remote Similarity 0.6588 NPC54269
Remote Similarity 0.6585 NPC6107
Remote Similarity 0.6579 NPC277704
Remote Similarity 0.6538 NPC64270
Remote Similarity 0.6538 NPC8235
Remote Similarity 0.6517 NPC159661
Remote Similarity 0.6506 NPC22760
Remote Similarity 0.6463 NPC113837
Remote Similarity 0.6463 NPC289915
Remote Similarity 0.6456 NPC169110
Remote Similarity 0.6444 NPC50063
Remote Similarity 0.6444 NPC315216
Remote Similarity 0.6442 NPC474559
Remote Similarity 0.6429 NPC297358
Remote Similarity 0.6429 NPC5324
Remote Similarity 0.642 NPC50266
Remote Similarity 0.6292 NPC9796
Remote Similarity 0.6292 NPC3190
Remote Similarity 0.6292 NPC249018
Remote Similarity 0.625 NPC147578
Remote Similarity 0.6235 NPC200936
Remote Similarity 0.6207 NPC212463
Remote Similarity 0.6207 NPC42644
Remote Similarity 0.6173 NPC45255
Remote Similarity 0.617 NPC245531
Remote Similarity 0.6154 NPC272260
Remote Similarity 0.6132 NPC474910
Remote Similarity 0.6111 NPC146096
Remote Similarity 0.6087 NPC184030
Remote Similarity 0.6087 NPC95868
Remote Similarity 0.6087 NPC164449
Remote Similarity 0.6064 NPC125549
Remote Similarity 0.6055 NPC216122
Remote Similarity 0.6042 NPC148231
Remote Similarity 0.6022 NPC273033
Remote Similarity 0.6022 NPC12936
Remote Similarity 0.6 NPC320656
Remote Similarity 0.6 NPC110264
Remote Similarity 0.6 NPC95429
Remote Similarity 0.6 NPC52330
Remote Similarity 0.6 NPC133162
Remote Similarity 0.5978 NPC139901
Remote Similarity 0.5978 NPC151405
Remote Similarity 0.5977 NPC229235
Remote Similarity 0.5957 NPC73637
Remote Similarity 0.5957 NPC121478
Remote Similarity 0.5943 NPC471310
Remote Similarity 0.5934 NPC179726
Remote Similarity 0.5934 NPC298023
Remote Similarity 0.593 NPC239931
Remote Similarity 0.593 NPC78954
Remote Similarity 0.593 NPC311343
Remote Similarity 0.593 NPC82770
Remote Similarity 0.5914 NPC477703
Remote Similarity 0.5914 NPC71664
Remote Similarity 0.5909 NPC208302
Remote Similarity 0.5909 NPC74458
Remote Similarity 0.5895 NPC273758
Remote Similarity 0.5895 NPC119677
Remote Similarity 0.5895 NPC149263
Remote Similarity 0.5889 NPC276699
Remote Similarity 0.5889 NPC189371
Remote Similarity 0.587 NPC103488
Remote Similarity 0.587 NPC224544
Remote Similarity 0.5862 NPC235059
Remote Similarity 0.5862 NPC169222
Remote Similarity 0.5862 NPC98880
Remote Similarity 0.5862 NPC16190
Remote Similarity 0.5859 NPC325709
Remote Similarity 0.5859 NPC418308
Remote Similarity 0.5859 NPC113307
Remote Similarity 0.5859 NPC199567
Remote Similarity 0.5859 NPC176858
Remote Similarity 0.5856 NPC313981
Remote Similarity 0.5843 NPC244738
Remote Similarity 0.5843 NPC271437
Remote Similarity 0.5843 NPC285679
Remote Similarity 0.5811 NPC11150
Remote Similarity 0.58 NPC191444
Remote Similarity 0.58 NPC277277
Remote Similarity 0.5795 NPC95289
Remote Similarity 0.5789 NPC283012
Remote Similarity 0.5789 NPC475199
Remote Similarity 0.5778 NPC108218
Remote Similarity 0.5778 NPC208075
Remote Similarity 0.5778 NPC113000
Remote Similarity 0.5778 NPC122327
Remote Similarity 0.5778 NPC112609
Remote Similarity 0.5773 NPC99482
Remote Similarity 0.5773 NPC475710
Remote Similarity 0.5761 NPC290638
Remote Similarity 0.5758 NPC267262
Remote Similarity 0.5747 NPC181786
Remote Similarity 0.5745 NPC328178
Remote Similarity 0.5745 NPC17408
Remote Similarity 0.5745 NPC157055
Remote Similarity 0.5745 NPC285716
Remote Similarity 0.5743 NPC103346
Remote Similarity 0.573 NPC155429
Remote Similarity 0.573 NPC326200
Remote Similarity 0.5691 NPC8058
Remote Similarity 0.5686 NPC128645
Remote Similarity 0.5684 NPC242628
Remote Similarity 0.5684 NPC133050
Remote Similarity 0.5684 NPC165212
Remote Similarity 0.5676 NPC77294
Remote Similarity 0.567 NPC169016
Remote Similarity 0.5669 NPC139335
Remote Similarity 0.5657 NPC69057
Remote Similarity 0.5657 NPC60408
Remote Similarity 0.5652 NPC139658
Remote Similarity 0.5644 NPC19256
Remote Similarity 0.5631 NPC271440
Remote Similarity 0.5625 NPC230068
Remote Similarity 0.5618 NPC219246
Remote Similarity 0.5612 NPC123476
Remote Similarity 0.5604 NPC299134

Drug Structure

External Identifiers

TTD   DIB015251
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  255.96
ALogP  2.2329
MLogP  2.45
XLogP  5.048
HDA  0
HBD  0
Rotatable Bonds  4
TPSA  0
RO5 Violation  1