Drug Information

Drug ID:  NPD9249
Drug Name:  AN-2718
Molecular Formula:  C7H6BClO2
Canonical SMILES:  Clc1ccc2c(c1)COB2O
Standard InCHI:  InChI=1S/C7H6BClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
Standard InCHIKey:  HMAFTPZYFJFEHK-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9249

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 0.75 NPC66655
Intermediate Similarity 0.7451 NPC291426
Intermediate Similarity 0.7174 NPC117180
Intermediate Similarity 0.7097 NPC87299
Intermediate Similarity 0.7097 NPC329319
Intermediate Similarity 0.7097 NPC103326
Intermediate Similarity 0.7097 NPC106313
Intermediate Similarity 0.7097 NPC99394
Intermediate Similarity 0.7065 NPC328178
Intermediate Similarity 0.7048 NPC324786
Intermediate Similarity 0.7021 NPC172984
Remote Similarity 0.6989 NPC165212
Remote Similarity 0.6966 NPC108218
Remote Similarity 0.6961 NPC325499
Remote Similarity 0.6947 NPC304538
Remote Similarity 0.6875 NPC58616
Remote Similarity 0.6809 NPC133050
Remote Similarity 0.6804 NPC93843
Remote Similarity 0.6768 NPC1793
Remote Similarity 0.6742 NPC208302
Remote Similarity 0.6735 NPC89377
Remote Similarity 0.6735 NPC211237
Remote Similarity 0.6727 NPC216122
Remote Similarity 0.6701 NPC38459
Remote Similarity 0.6701 NPC33756
Remote Similarity 0.6667 NPC224544
Remote Similarity 0.6667 NPC146703
Remote Similarity 0.6667 NPC304760
Remote Similarity 0.6639 NPC475692
Remote Similarity 0.6638 NPC15350
Remote Similarity 0.6634 NPC79917
Remote Similarity 0.6634 NPC300017
Remote Similarity 0.6634 NPC47950
Remote Similarity 0.6634 NPC300478
Remote Similarity 0.6634 NPC312304
Remote Similarity 0.6633 NPC474211
Remote Similarity 0.66 NPC220893
Remote Similarity 0.66 NPC104216
Remote Similarity 0.66 NPC199567
Remote Similarity 0.66 NPC173443
Remote Similarity 0.6598 NPC95429
Remote Similarity 0.6598 NPC168855
Remote Similarity 0.6596 NPC170484
Remote Similarity 0.6591 NPC239931
Remote Similarity 0.6591 NPC78954
Remote Similarity 0.6591 NPC82770
Remote Similarity 0.6569 NPC265521
Remote Similarity 0.6531 NPC474354
Remote Similarity 0.6526 NPC121800
Remote Similarity 0.6525 NPC67791
Remote Similarity 0.6522 NPC189371
Remote Similarity 0.6505 NPC325292
Remote Similarity 0.6505 NPC138117
Remote Similarity 0.6486 NPC146096
Remote Similarity 0.6471 NPC119631
Remote Similarity 0.6471 NPC200624
Remote Similarity 0.6465 NPC318107
Remote Similarity 0.6465 NPC286904
Remote Similarity 0.6408 NPC128645
Remote Similarity 0.64 NPC198747
Remote Similarity 0.64 NPC155393
Remote Similarity 0.6393 NPC33402
Remote Similarity 0.6392 NPC283012
Remote Similarity 0.6392 NPC475199
Remote Similarity 0.6392 NPC323103
Remote Similarity 0.6392 NPC103387
Remote Similarity 0.6389 NPC60373
Remote Similarity 0.6389 NPC154905
Remote Similarity 0.6381 NPC21959
Remote Similarity 0.6381 NPC313650
Remote Similarity 0.6373 NPC62765
Remote Similarity 0.6364 NPC99482
Remote Similarity 0.6364 NPC265146
Remote Similarity 0.6364 NPC124436
Remote Similarity 0.6364 NPC474283
Remote Similarity 0.6354 NPC309279
Remote Similarity 0.6348 NPC91452
Remote Similarity 0.6339 NPC187958
Remote Similarity 0.6337 NPC407
Remote Similarity 0.6337 NPC307235
Remote Similarity 0.6337 NPC23167
Remote Similarity 0.6327 NPC270507
Remote Similarity 0.6321 NPC283711
Remote Similarity 0.6311 NPC475691
Remote Similarity 0.63 NPC150837
Remote Similarity 0.63 NPC175313
Remote Similarity 0.63 NPC248817
Remote Similarity 0.6296 NPC289117
Remote Similarity 0.6286 NPC20142
Remote Similarity 0.6286 NPC215351
Remote Similarity 0.6281 NPC42644
Remote Similarity 0.6275 NPC113460
Remote Similarity 0.6275 NPC25493
Remote Similarity 0.6275 NPC27974
Remote Similarity 0.6273 NPC148060
Remote Similarity 0.6262 NPC95755
Remote Similarity 0.6262 NPC160548
Remote Similarity 0.6262 NPC175852
Remote Similarity 0.6262 NPC474073
Remote Similarity 0.6262 NPC88420
Remote Similarity 0.6262 NPC210529
Remote Similarity 0.625 NPC174048
Remote Similarity 0.625 NPC314690
Remote Similarity 0.625 NPC322888
Remote Similarity 0.625 NPC469894
Remote Similarity 0.625 NPC472314
Remote Similarity 0.625 NPC45040
Remote Similarity 0.625 NPC475465
Remote Similarity 0.6239 NPC244403
Remote Similarity 0.6238 NPC197783
Remote Similarity 0.6228 NPC43411
Remote Similarity 0.6226 NPC286006
Remote Similarity 0.6224 NPC121478
Remote Similarity 0.6224 NPC73637
Remote Similarity 0.6214 NPC318325
Remote Similarity 0.6214 NPC240108
Remote Similarity 0.6214 NPC242240
Remote Similarity 0.6214 NPC177420
Remote Similarity 0.6214 NPC280347
Remote Similarity 0.6214 NPC123273
Remote Similarity 0.6214 NPC213156
Remote Similarity 0.6214 NPC258219
Remote Similarity 0.6204 NPC51333
Remote Similarity 0.6204 NPC132078
Remote Similarity 0.6204 NPC78119
Remote Similarity 0.6204 NPC100870
Remote Similarity 0.6204 NPC128723
Remote Similarity 0.6204 NPC216468
Remote Similarity 0.62 NPC294134
Remote Similarity 0.619 NPC29373
Remote Similarity 0.6186 NPC164449
Remote Similarity 0.6186 NPC192623
Remote Similarity 0.6186 NPC184030
Remote Similarity 0.6182 NPC89886
Remote Similarity 0.6182 NPC82426
Remote Similarity 0.6182 NPC91820
Remote Similarity 0.6182 NPC234305
Remote Similarity 0.6176 NPC184169
Remote Similarity 0.6168 NPC276775
Remote Similarity 0.6168 NPC249912
Remote Similarity 0.6168 NPC92754
Remote Similarity 0.6162 NPC285773
Remote Similarity 0.6162 NPC288903
Remote Similarity 0.6154 NPC55561
Remote Similarity 0.6154 NPC192
Remote Similarity 0.6147 NPC294741
Remote Similarity 0.6147 NPC213730
Remote Similarity 0.6147 NPC469481
Remote Similarity 0.6147 NPC174911
Remote Similarity 0.6147 NPC130103
Remote Similarity 0.6142 NPC185313
Remote Similarity 0.6132 NPC151715
Remote Similarity 0.6132 NPC5472
Remote Similarity 0.6132 NPC128062
Remote Similarity 0.6132 NPC130398
Remote Similarity 0.6126 NPC315794
Remote Similarity 0.6111 NPC108606
Remote Similarity 0.6111 NPC78701
Remote Similarity 0.6111 NPC225060
Remote Similarity 0.6111 NPC226096
Remote Similarity 0.6111 NPC475954
Remote Similarity 0.6111 NPC26576
Remote Similarity 0.6111 NPC290515
Remote Similarity 0.6111 NPC35448
Remote Similarity 0.6111 NPC164514
Remote Similarity 0.6111 NPC303611
Remote Similarity 0.6106 NPC277788
Remote Similarity 0.6105 NPC175393
Remote Similarity 0.6098 NPC151237
Remote Similarity 0.6095 NPC306074
Remote Similarity 0.6095 NPC321956
Remote Similarity 0.6095 NPC304541
Remote Similarity 0.6095 NPC231150
Remote Similarity 0.6095 NPC270547
Remote Similarity 0.6095 NPC204210
Remote Similarity 0.6091 NPC91461
Remote Similarity 0.6091 NPC40258
Remote Similarity 0.6091 NPC7686
Remote Similarity 0.6091 NPC110764
Remote Similarity 0.6075 NPC61944
Remote Similarity 0.6075 NPC274678
Remote Similarity 0.6075 NPC26244
Remote Similarity 0.6075 NPC246679
Remote Similarity 0.6075 NPC3371
Remote Similarity 0.6071 NPC471133
Remote Similarity 0.6058 NPC177844
Remote Similarity 0.6058 NPC98772
Remote Similarity 0.6058 NPC185501
Remote Similarity 0.6058 NPC8002
Remote Similarity 0.6058 NPC70436
Remote Similarity 0.6058 NPC99886
Remote Similarity 0.6058 NPC259134
Remote Similarity 0.6055 NPC118343
Remote Similarity 0.6055 NPC171843
Remote Similarity 0.6055 NPC472318
Remote Similarity 0.6055 NPC131587
Remote Similarity 0.6055 NPC146351
Remote Similarity 0.6055 NPC98911
Remote Similarity 0.6053 NPC469511
Remote Similarity 0.6047 NPC119076

Drug Structure

External Identifiers

TTD   DIB004573
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  168.01
ALogP  0.1415
MLogP  1.79
XLogP  1.54
HDA  2
HBD  1
Rotatable Bonds  2
TPSA  29.46
RO5 Violation  0