Drug Information

Drug ID:  NPD9505
Drug Name:  
Molecular Formula:  C8H9N
Canonical SMILES:  N1Cc2c(C1)cccc2
Standard InCHI:  InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
Standard InCHIKey:  GWVMLCQWXVFZCN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9505

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 0.9157 NPC258046
High Similarity 0.8875 NPC12857
High Similarity 0.869 NPC169016
High Similarity 0.8571 NPC104070
Intermediate Similarity 0.8395 NPC139658
Intermediate Similarity 0.8352 NPC329430
Intermediate Similarity 0.8272 NPC98976
Intermediate Similarity 0.8228 NPC219246
Intermediate Similarity 0.8171 NPC271642
Intermediate Similarity 0.8072 NPC325662
Intermediate Similarity 0.8072 NPC98269
Intermediate Similarity 0.8043 NPC322040
Intermediate Similarity 0.8 NPC229235
Intermediate Similarity 0.7826 NPC470926
Intermediate Similarity 0.7711 NPC122327
Intermediate Similarity 0.7711 NPC113000
Intermediate Similarity 0.7711 NPC112609
Intermediate Similarity 0.7701 NPC231986
Intermediate Similarity 0.766 NPC469330
Intermediate Similarity 0.764 NPC133162
Intermediate Similarity 0.7619 NPC276699
Intermediate Similarity 0.7528 NPC119677
Intermediate Similarity 0.75 NPC299134
Intermediate Similarity 0.75 NPC471320
Intermediate Similarity 0.75 NPC471319
Intermediate Similarity 0.7442 NPC290638
Intermediate Similarity 0.7396 NPC108339
Intermediate Similarity 0.7381 NPC244738
Intermediate Similarity 0.7292 NPC7067
Intermediate Similarity 0.7129 NPC239854
Intermediate Similarity 0.7125 NPC66517
Intermediate Similarity 0.7037 NPC21211
Intermediate Similarity 0.7021 NPC60408
Intermediate Similarity 0.7 NPC313673
Intermediate Similarity 0.7 NPC310758
Intermediate Similarity 0.7 NPC238023
Remote Similarity 0.6991 NPC475915
Remote Similarity 0.6957 NPC474088
Remote Similarity 0.6952 NPC55529
Remote Similarity 0.6923 NPC474695
Remote Similarity 0.6914 NPC71009
Remote Similarity 0.6909 NPC101139
Remote Similarity 0.6842 NPC473031
Remote Similarity 0.6837 NPC108800
Remote Similarity 0.6827 NPC469974
Remote Similarity 0.6824 NPC200936
Remote Similarity 0.6792 NPC434
Remote Similarity 0.6792 NPC79618
Remote Similarity 0.6771 NPC30445
Remote Similarity 0.6747 NPC291066
Remote Similarity 0.6747 NPC155172
Remote Similarity 0.6709 NPC198841
Remote Similarity 0.6701 NPC470877
Remote Similarity 0.6701 NPC176858
Remote Similarity 0.6667 NPC305602
Remote Similarity 0.6667 NPC473661
Remote Similarity 0.6667 NPC17497
Remote Similarity 0.6633 NPC74936
Remote Similarity 0.6633 NPC191444
Remote Similarity 0.6633 NPC141139
Remote Similarity 0.6633 NPC209764
Remote Similarity 0.6633 NPC121872
Remote Similarity 0.6633 NPC471307
Remote Similarity 0.6633 NPC159178
Remote Similarity 0.6633 NPC78041
Remote Similarity 0.6627 NPC50266
Remote Similarity 0.6625 NPC212114
Remote Similarity 0.6625 NPC120441
Remote Similarity 0.6625 NPC65873
Remote Similarity 0.6625 NPC300345
Remote Similarity 0.66 NPC474974
Remote Similarity 0.6596 NPC134825
Remote Similarity 0.6588 NPC6107
Remote Similarity 0.6585 NPC135924
Remote Similarity 0.6582 NPC149436
Remote Similarity 0.6579 NPC320656
Remote Similarity 0.6574 NPC164802
Remote Similarity 0.6569 NPC472258
Remote Similarity 0.6556 NPC110264
Remote Similarity 0.6552 NPC263385
Remote Similarity 0.6552 NPC251490
Remote Similarity 0.6506 NPC29680
Remote Similarity 0.65 NPC269586
Remote Similarity 0.6476 NPC291610
Remote Similarity 0.6476 NPC327226
Remote Similarity 0.6471 NPC113837
Remote Similarity 0.6471 NPC289915
Remote Similarity 0.6437 NPC139416
Remote Similarity 0.6437 NPC246822
Remote Similarity 0.6437 NPC473206
Remote Similarity 0.6437 NPC213570
Remote Similarity 0.6436 NPC471309
Remote Similarity 0.6429 NPC88566
Remote Similarity 0.6429 NPC113670
Remote Similarity 0.6429 NPC111233
Remote Similarity 0.6404 NPC1901
Remote Similarity 0.6392 NPC203076
Remote Similarity 0.6387 NPC217277
Remote Similarity 0.6386 NPC248705
Remote Similarity 0.6386 NPC54368
Remote Similarity 0.6386 NPC150196
Remote Similarity 0.6386 NPC246588
Remote Similarity 0.6386 NPC210849
Remote Similarity 0.6381 NPC474582
Remote Similarity 0.6375 NPC277704
Remote Similarity 0.6373 NPC256452
Remote Similarity 0.6364 NPC72670
Remote Similarity 0.6364 NPC145754
Remote Similarity 0.6355 NPC147000
Remote Similarity 0.6355 NPC150254
Remote Similarity 0.6355 NPC226778
Remote Similarity 0.6355 NPC304761
Remote Similarity 0.6353 NPC198023
Remote Similarity 0.6353 NPC32312
Remote Similarity 0.6341 NPC36357
Remote Similarity 0.6341 NPC8235
Remote Similarity 0.6341 NPC114327
Remote Similarity 0.6327 NPC262295
Remote Similarity 0.6327 NPC471638
Remote Similarity 0.6325 NPC326232
Remote Similarity 0.631 NPC22786
Remote Similarity 0.63 NPC316108
Remote Similarity 0.6296 NPC476198
Remote Similarity 0.6296 NPC67043
Remote Similarity 0.6292 NPC158028
Remote Similarity 0.6292 NPC135433
Remote Similarity 0.6292 NPC280135
Remote Similarity 0.6292 NPC87099
Remote Similarity 0.6292 NPC226999
Remote Similarity 0.6292 NPC1008
Remote Similarity 0.6292 NPC193578
Remote Similarity 0.6292 NPC39799
Remote Similarity 0.6289 NPC229477
Remote Similarity 0.6279 NPC178527
Remote Similarity 0.6277 NPC475573
Remote Similarity 0.6277 NPC475289
Remote Similarity 0.6275 NPC291070
Remote Similarity 0.6275 NPC246757
Remote Similarity 0.6273 NPC302790
Remote Similarity 0.6265 NPC169110
Remote Similarity 0.6265 NPC147062
Remote Similarity 0.6263 NPC12429
Remote Similarity 0.6235 NPC45756
Remote Similarity 0.6222 NPC54269
Remote Similarity 0.6216 NPC24777
Remote Similarity 0.6214 NPC20142
Remote Similarity 0.6214 NPC215351
Remote Similarity 0.6207 NPC267443
Remote Similarity 0.6204 NPC275467
Remote Similarity 0.62 NPC173991
Remote Similarity 0.6198 NPC27740
Remote Similarity 0.6168 NPC329375
Remote Similarity 0.6163 NPC264470
Remote Similarity 0.6154 NPC258492
Remote Similarity 0.6154 NPC264580
Remote Similarity 0.6154 NPC96835
Remote Similarity 0.6146 NPC14326
Remote Similarity 0.6145 NPC64270
Remote Similarity 0.6139 NPC78154
Remote Similarity 0.6126 NPC77294
Remote Similarity 0.6118 NPC200745
Remote Similarity 0.6117 NPC71140
Remote Similarity 0.6111 NPC125144
Remote Similarity 0.6111 NPC121708
Remote Similarity 0.6105 NPC192623
Remote Similarity 0.6095 NPC122493
Remote Similarity 0.6095 NPC10781
Remote Similarity 0.6095 NPC293628
Remote Similarity 0.6087 NPC307195
Remote Similarity 0.608 NPC126458
Remote Similarity 0.6078 NPC245259
Remote Similarity 0.6078 NPC226438
Remote Similarity 0.6075 NPC29601
Remote Similarity 0.6068 NPC313449
Remote Similarity 0.6064 NPC255345
Remote Similarity 0.6038 NPC164514
Remote Similarity 0.6038 NPC108606
Remote Similarity 0.6038 NPC290515
Remote Similarity 0.6038 NPC303611
Remote Similarity 0.6038 NPC322598
Remote Similarity 0.6038 NPC226096
Remote Similarity 0.6023 NPC52330
Remote Similarity 0.6016 NPC252794
Remote Similarity 0.6 NPC187036
Remote Similarity 0.6 NPC143516
Remote Similarity 0.6 NPC53492
Remote Similarity 0.6 NPC271732
Remote Similarity 0.6 NPC314192
Remote Similarity 0.6 NPC45255
Remote Similarity 0.5984 NPC208757
Remote Similarity 0.5981 NPC125732
Remote Similarity 0.5981 NPC323726
Remote Similarity 0.5966 NPC143603
Remote Similarity 0.5965 NPC275410
Remote Similarity 0.5965 NPC181390
Remote Similarity 0.5963 NPC164859
Remote Similarity 0.5963 NPC471310
Remote Similarity 0.5963 NPC202613
Remote Similarity 0.5963 NPC471317
Remote Similarity 0.596 NPC3210

Drug Structure

External Identifiers

TTD   DIB005903
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   12311031
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  119.07
ALogP  -0.3972
MLogP  2.23
XLogP  2
HDA  1
HBD  1
Rotatable Bonds  0
TPSA  12.03
RO5 Violation  0