Drug Information

Drug ID:  NPD2878
Drug Name:  Benzoctamine
Molecular Formula:  C18H19N
Canonical SMILES:  CNCC12CCC(c3c1cccc3)c1c2cccc1
Standard InCHI:  InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3
Standard InCHIKey:  GNRXCIONJWKSEA-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD2878

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 0.8876 NPC60408
Intermediate Similarity 0.8333 NPC133162
Intermediate Similarity 0.8041 NPC329430
Intermediate Similarity 0.8 NPC474582
Intermediate Similarity 0.7864 NPC474695
Intermediate Similarity 0.7841 NPC139658
Intermediate Similarity 0.7778 NPC159661
Intermediate Similarity 0.7753 NPC249018
Intermediate Similarity 0.7753 NPC3190
Intermediate Similarity 0.7745 NPC239854
Intermediate Similarity 0.7742 NPC169016
Intermediate Similarity 0.7732 NPC470926
Intermediate Similarity 0.7579 NPC258046
Intermediate Similarity 0.7528 NPC276699
Intermediate Similarity 0.75 NPC315216
Intermediate Similarity 0.7473 NPC12857
Intermediate Similarity 0.7363 NPC290638
Intermediate Similarity 0.7303 NPC54269
Intermediate Similarity 0.7283 NPC245896
Intermediate Similarity 0.7283 NPC66270
Intermediate Similarity 0.7273 NPC72670
Intermediate Similarity 0.7273 NPC229235
Intermediate Similarity 0.7263 NPC119677
Intermediate Similarity 0.7263 NPC104070
Intermediate Similarity 0.7222 NPC112609
Intermediate Similarity 0.7222 NPC113000
Intermediate Similarity 0.7222 NPC122327
Intermediate Similarity 0.7143 NPC307195
Intermediate Similarity 0.713 NPC320656
Intermediate Similarity 0.7128 NPC50063
Intermediate Similarity 0.708 NPC246904
Intermediate Similarity 0.7065 NPC271642
Intermediate Similarity 0.7053 NPC231986
Intermediate Similarity 0.7033 NPC258492
Intermediate Similarity 0.7033 NPC96835
Intermediate Similarity 0.7018 NPC473573
Intermediate Similarity 0.7 NPC158028
Intermediate Similarity 0.7 NPC193578
Intermediate Similarity 0.7 NPC87099
Intermediate Similarity 0.7 NPC1008
Intermediate Similarity 0.7 NPC39799
Intermediate Similarity 0.7 NPC280135
Intermediate Similarity 0.7 NPC226999
Intermediate Similarity 0.7 NPC135433
Remote Similarity 0.6989 NPC325662
Remote Similarity 0.6989 NPC98269
Remote Similarity 0.6966 NPC246822
Remote Similarity 0.6966 NPC213570
Remote Similarity 0.6966 NPC139416
Remote Similarity 0.6957 NPC98976
Remote Similarity 0.6897 NPC155172
Remote Similarity 0.6889 NPC219246
Remote Similarity 0.6855 NPC126458
Remote Similarity 0.6832 NPC298115
Remote Similarity 0.6829 NPC40488
Remote Similarity 0.6827 NPC108339
Remote Similarity 0.6818 NPC178527
Remote Similarity 0.6803 NPC119326
Remote Similarity 0.6762 NPC471320
Remote Similarity 0.6762 NPC471319
Remote Similarity 0.6742 NPC267443
Remote Similarity 0.6742 NPC6107
Remote Similarity 0.6739 NPC244738
Remote Similarity 0.6737 NPC255345
Remote Similarity 0.6731 NPC469330
Remote Similarity 0.6731 NPC322040
Remote Similarity 0.6705 NPC32312
Remote Similarity 0.6705 NPC291066
Remote Similarity 0.6705 NPC198023
Remote Similarity 0.6703 NPC251490
Remote Similarity 0.6702 NPC110264
Remote Similarity 0.67 NPC203076
Remote Similarity 0.6699 NPC220596
Remote Similarity 0.6699 NPC125226
Remote Similarity 0.6667 NPC29680
Remote Similarity 0.6667 NPC475915
Remote Similarity 0.6667 NPC71009
Remote Similarity 0.6667 NPC22786
Remote Similarity 0.6629 NPC113837
Remote Similarity 0.6629 NPC289915
Remote Similarity 0.6614 NPC149379
Remote Similarity 0.6612 NPC109151
Remote Similarity 0.6591 NPC113670
Remote Similarity 0.6591 NPC88566
Remote Similarity 0.6591 NPC45756
Remote Similarity 0.6585 NPC79698
Remote Similarity 0.6566 NPC474088
Remote Similarity 0.6559 NPC1901
Remote Similarity 0.6552 NPC246588
Remote Similarity 0.6552 NPC238023
Remote Similarity 0.6552 NPC135924
Remote Similarity 0.6552 NPC210849
Remote Similarity 0.6552 NPC310758
Remote Similarity 0.6522 NPC263385
Remote Similarity 0.6462 NPC478140
Remote Similarity 0.646 NPC434
Remote Similarity 0.646 NPC79618
Remote Similarity 0.6457 NPC126859
Remote Similarity 0.6457 NPC259665
Remote Similarity 0.6457 NPC89769
Remote Similarity 0.6449 NPC185208
Remote Similarity 0.6449 NPC219573
Remote Similarity 0.6415 NPC7067
Remote Similarity 0.6413 NPC200936
Remote Similarity 0.6408 NPC30445
Remote Similarity 0.6406 NPC473962
Remote Similarity 0.64 NPC252794
Remote Similarity 0.6393 NPC273830
Remote Similarity 0.6389 NPC324602
Remote Similarity 0.6364 NPC150196
Remote Similarity 0.6364 NPC476993
Remote Similarity 0.6364 NPC54368
Remote Similarity 0.6364 NPC248705
Remote Similarity 0.6346 NPC176858
Remote Similarity 0.6322 NPC114327
Remote Similarity 0.6322 NPC36357
Remote Similarity 0.6321 NPC108800
Remote Similarity 0.6316 NPC299134
Remote Similarity 0.6311 NPC473031
Remote Similarity 0.6306 NPC291610
Remote Similarity 0.63 NPC14326
Remote Similarity 0.6292 NPC66517
Remote Similarity 0.6286 NPC191444
Remote Similarity 0.6283 NPC473418
Remote Similarity 0.6283 NPC167336
Remote Similarity 0.6283 NPC474559
Remote Similarity 0.6281 NPC264580
Remote Similarity 0.6273 NPC221825
Remote Similarity 0.625 NPC12429
Remote Similarity 0.625 NPC472691
Remote Similarity 0.625 NPC471829
Remote Similarity 0.625 NPC147062
Remote Similarity 0.625 NPC474866
Remote Similarity 0.625 NPC475939
Remote Similarity 0.625 NPC124802
Remote Similarity 0.6239 NPC311242
Remote Similarity 0.6239 NPC239185
Remote Similarity 0.6237 NPC473206
Remote Similarity 0.6228 NPC473498
Remote Similarity 0.6222 NPC21211
Remote Similarity 0.6216 NPC133809
Remote Similarity 0.6216 NPC128248
Remote Similarity 0.6216 NPC136810
Remote Similarity 0.6207 NPC120441
Remote Similarity 0.6207 NPC65873
Remote Similarity 0.6207 NPC300345
Remote Similarity 0.6207 NPC212114
Remote Similarity 0.62 NPC242628
Remote Similarity 0.6195 NPC275467
Remote Similarity 0.619 NPC470877
Remote Similarity 0.6183 NPC325568
Remote Similarity 0.6182 NPC134882
Remote Similarity 0.6172 NPC8305
Remote Similarity 0.6172 NPC66177
Remote Similarity 0.6172 NPC268763
Remote Similarity 0.6168 NPC473661
Remote Similarity 0.6168 NPC59677
Remote Similarity 0.6168 NPC323420
Remote Similarity 0.6161 NPC327226
Remote Similarity 0.6154 NPC305602
Remote Similarity 0.6154 NPC17497
Remote Similarity 0.6136 NPC8235
Remote Similarity 0.6136 NPC64270
Remote Similarity 0.6132 NPC121872
Remote Similarity 0.6132 NPC471307
Remote Similarity 0.6132 NPC172128
Remote Similarity 0.6132 NPC159178
Remote Similarity 0.6132 NPC209764
Remote Similarity 0.6132 NPC26224
Remote Similarity 0.6132 NPC74936
Remote Similarity 0.6132 NPC78041
Remote Similarity 0.6132 NPC141139
Remote Similarity 0.6129 NPC314192
Remote Similarity 0.6111 NPC200745
Remote Similarity 0.6106 NPC19856
Remote Similarity 0.6099 NPC206592
Remote Similarity 0.6095 NPC267262
Remote Similarity 0.6094 NPC145754
Remote Similarity 0.6092 NPC269586
Remote Similarity 0.6092 NPC198841
Remote Similarity 0.6091 NPC226041
Remote Similarity 0.6091 NPC265220
Remote Similarity 0.6075 NPC475023
Remote Similarity 0.6075 NPC475059
Remote Similarity 0.6071 NPC109514
Remote Similarity 0.6071 NPC469457
Remote Similarity 0.6068 NPC292758
Remote Similarity 0.6068 NPC65855
Remote Similarity 0.6066 NPC313449
Remote Similarity 0.6064 NPC297358
Remote Similarity 0.6061 NPC132847
Remote Similarity 0.6055 NPC303045
Remote Similarity 0.6055 NPC161972
Remote Similarity 0.6055 NPC472880
Remote Similarity 0.6053 NPC56168
Remote Similarity 0.6053 NPC150254
Remote Similarity 0.6053 NPC226778
Remote Similarity 0.6053 NPC147000
Remote Similarity 0.6053 NPC304761
Remote Similarity 0.6044 NPC50266

Drug Structure

External Identifiers

TTD  
DrugBank   DB09021
ChEMBL   CHEMBL2110603
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D03089
PubChem CID  
ChEBI   135017
CAS Number  17243-39-9

Drug Properties

Molecular Weight  249.15
ALogP  -0.4892
MLogP  3.33
XLogP  7.016
HDA  1
HBD  1
Rotatable Bonds  3
TPSA  12.03
RO5 Violation  1