Drug Information

Drug ID:  NPD1946
Drug Name:  
Molecular Formula:  C16H15N
Canonical SMILES:  C[C@]12N[C@@H](c3c2cccc3)Cc2c1cccc2
Standard InCHI:  InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
Standard InCHIKey:  LBOJYSIDWZQNJS-CVEARBPZSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1946

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 0.9355 NPC329430
High Similarity 0.883 NPC470926
High Similarity 0.8696 NPC258046
Intermediate Similarity 0.828 NPC169016
Intermediate Similarity 0.8172 NPC104070
Intermediate Similarity 0.8058 NPC239854
Intermediate Similarity 0.7895 NPC133162
Intermediate Similarity 0.7826 NPC475915
Intermediate Similarity 0.7826 NPC12857
Intermediate Similarity 0.7789 NPC119677
Intermediate Similarity 0.7717 NPC98269
Intermediate Similarity 0.7717 NPC325662
Intermediate Similarity 0.7609 NPC139658
Intermediate Similarity 0.7579 NPC231986
Intermediate Similarity 0.7549 NPC322040
Intermediate Similarity 0.7391 NPC112609
Intermediate Similarity 0.7391 NPC122327
Intermediate Similarity 0.7391 NPC113000
Intermediate Similarity 0.734 NPC290638
Intermediate Similarity 0.7339 NPC474695
Intermediate Similarity 0.7312 NPC98976
Intermediate Similarity 0.7265 NPC320656
Intermediate Similarity 0.7234 NPC271642
Intermediate Similarity 0.7222 NPC291610
Intermediate Similarity 0.7212 NPC469330
Intermediate Similarity 0.7129 NPC60408
Intermediate Similarity 0.7128 NPC276699
Intermediate Similarity 0.7065 NPC219246
Intermediate Similarity 0.7065 NPC229235
Intermediate Similarity 0.7054 NPC79618
Intermediate Similarity 0.7054 NPC434
Remote Similarity 0.6981 NPC108339
Remote Similarity 0.6916 NPC471320
Remote Similarity 0.6916 NPC471319
Remote Similarity 0.6842 NPC302790
Remote Similarity 0.6833 NPC264580
Remote Similarity 0.6827 NPC176858
Remote Similarity 0.6818 NPC474582
Remote Similarity 0.6807 NPC313673
Remote Similarity 0.68 NPC252794
Remote Similarity 0.6792 NPC108800
Remote Similarity 0.6762 NPC191444
Remote Similarity 0.6746 NPC145754
Remote Similarity 0.6667 NPC314192
Remote Similarity 0.6589 NPC126458
Remote Similarity 0.6583 NPC101139
Remote Similarity 0.6579 NPC167336
Remote Similarity 0.6579 NPC473418
Remote Similarity 0.6574 NPC7067
Remote Similarity 0.6571 NPC30445
Remote Similarity 0.6562 NPC40488
Remote Similarity 0.6547 NPC109787
Remote Similarity 0.6496 NPC24777
Remote Similarity 0.6495 NPC299134
Remote Similarity 0.6444 NPC219233
Remote Similarity 0.6444 NPC170170
Remote Similarity 0.6444 NPC211468
Remote Similarity 0.6421 NPC139416
Remote Similarity 0.6421 NPC246822
Remote Similarity 0.6421 NPC213570
Remote Similarity 0.6418 NPC325252
Remote Similarity 0.6417 NPC187036
Remote Similarity 0.6412 NPC473962
Remote Similarity 0.6403 NPC264589
Remote Similarity 0.6397 NPC323123
Remote Similarity 0.6392 NPC244738
Remote Similarity 0.6378 NPC217277
Remote Similarity 0.6357 NPC478079
Remote Similarity 0.6356 NPC65855
Remote Similarity 0.6356 NPC292758
Remote Similarity 0.6354 NPC263385
Remote Similarity 0.6354 NPC72670
Remote Similarity 0.6354 NPC251490
Remote Similarity 0.6348 NPC469974
Remote Similarity 0.6344 NPC291066
Remote Similarity 0.6341 NPC313449
Remote Similarity 0.6338 NPC33421
Remote Similarity 0.6325 NPC55529
Remote Similarity 0.6321 NPC473031
Remote Similarity 0.6321 NPC305602
Remote Similarity 0.6321 NPC17497
Remote Similarity 0.6304 NPC71009
Remote Similarity 0.6289 NPC280135
Remote Similarity 0.6289 NPC87099
Remote Similarity 0.6289 NPC226999
Remote Similarity 0.6289 NPC1008
Remote Similarity 0.6289 NPC158028
Remote Similarity 0.6289 NPC193578
Remote Similarity 0.6289 NPC39799
Remote Similarity 0.6289 NPC135433
Remote Similarity 0.6286 NPC229477
Remote Similarity 0.6271 NPC77294
Remote Similarity 0.6263 NPC307195
Remote Similarity 0.6262 NPC111233
Remote Similarity 0.6259 NPC311330
Remote Similarity 0.625 NPC473206
Remote Similarity 0.625 NPC474088
Remote Similarity 0.625 NPC134825
Remote Similarity 0.6239 NPC473498
Remote Similarity 0.6238 NPC255345
Remote Similarity 0.6237 NPC113670
Remote Similarity 0.623 NPC246904
Remote Similarity 0.6226 NPC203076
Remote Similarity 0.6224 NPC206592
Remote Similarity 0.6224 NPC1901
Remote Similarity 0.6224 NPC54269
Remote Similarity 0.6222 NPC198988
Remote Similarity 0.6222 NPC478140
Remote Similarity 0.6211 NPC267443
Remote Similarity 0.621 NPC192209
Remote Similarity 0.6207 NPC226778
Remote Similarity 0.6207 NPC150254
Remote Similarity 0.6207 NPC147000
Remote Similarity 0.6207 NPC304761
Remote Similarity 0.6204 NPC470877
Remote Similarity 0.6204 NPC130251
Remote Similarity 0.6202 NPC79698
Remote Similarity 0.6202 NPC27740
Remote Similarity 0.6196 NPC246588
Remote Similarity 0.6196 NPC238023
Remote Similarity 0.6196 NPC310758
Remote Similarity 0.619 NPC56765
Remote Similarity 0.6187 NPC473868
Remote Similarity 0.6187 NPC63157
Remote Similarity 0.6179 NPC288232
Remote Similarity 0.6176 NPC159661
Remote Similarity 0.617 NPC155172
Remote Similarity 0.6162 NPC258492
Remote Similarity 0.6162 NPC96835
Remote Similarity 0.6159 NPC88097
Remote Similarity 0.6154 NPC67043
Remote Similarity 0.6148 NPC296163
Remote Similarity 0.6147 NPC74936
Remote Similarity 0.6147 NPC159178
Remote Similarity 0.6147 NPC471307
Remote Similarity 0.6147 NPC141139
Remote Similarity 0.6147 NPC78041
Remote Similarity 0.6147 NPC121872
Remote Similarity 0.6147 NPC209764
Remote Similarity 0.6139 NPC3190
Remote Similarity 0.6139 NPC249018
Remote Similarity 0.6134 NPC164802
Remote Similarity 0.6129 NPC66517
Remote Similarity 0.6129 NPC22786
Remote Similarity 0.6126 NPC246757
Remote Similarity 0.6126 NPC291070
Remote Similarity 0.6124 NPC192533
Remote Similarity 0.6119 NPC300020
Remote Similarity 0.6119 NPC302171
Remote Similarity 0.6119 NPC149379
Remote Similarity 0.6119 NPC33338
Remote Similarity 0.6117 NPC315216
Remote Similarity 0.6115 NPC2949
Remote Similarity 0.6115 NPC59084
Remote Similarity 0.6111 NPC60538
Remote Similarity 0.6111 NPC207824
Remote Similarity 0.6106 NPC311242
Remote Similarity 0.6106 NPC472258
Remote Similarity 0.6094 NPC268534
Remote Similarity 0.6084 NPC21605
Remote Similarity 0.6082 NPC200936
Remote Similarity 0.608 NPC476566
Remote Similarity 0.6078 NPC66270
Remote Similarity 0.6078 NPC245896
Remote Similarity 0.6074 NPC313352
Remote Similarity 0.6068 NPC275467
Remote Similarity 0.6064 NPC21211
Remote Similarity 0.6063 NPC326232
Remote Similarity 0.6048 NPC473573
Remote Similarity 0.6045 NPC22079
Remote Similarity 0.6042 NPC6107
Remote Similarity 0.604 NPC110264
Remote Similarity 0.6036 NPC473661
Remote Similarity 0.6034 NPC327226
Remote Similarity 0.6031 NPC146373
Remote Similarity 0.6031 NPC245244
Remote Similarity 0.6031 NPC119326
Remote Similarity 0.6031 NPC166424
Remote Similarity 0.6028 NPC472103
Remote Similarity 0.6027 NPC76213
Remote Similarity 0.6027 NPC277669
Remote Similarity 0.6022 NPC135924
Remote Similarity 0.6022 NPC210849
Remote Similarity 0.6019 NPC262295
Remote Similarity 0.6017 NPC476198
Remote Similarity 0.6016 NPC273830
Remote Similarity 0.6016 NPC71684
Remote Similarity 0.6014 NPC222029
Remote Similarity 0.6 NPC115611
Remote Similarity 0.6 NPC475450
Remote Similarity 0.6 NPC316108
Remote Similarity 0.6 NPC475763
Remote Similarity 0.5985 NPC476950
Remote Similarity 0.5985 NPC250361
Remote Similarity 0.5982 NPC474974
Remote Similarity 0.5982 NPC471309
Remote Similarity 0.5978 NPC114327
Remote Similarity 0.5978 NPC36357
Remote Similarity 0.5973 NPC206819
Remote Similarity 0.5973 NPC276085

Drug Structure

External Identifiers

TTD   DNC005812
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   180081
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  221.12
ALogP  -0.2538
MLogP  3.11
XLogP  5.236
HDA  1
HBD  1
Rotatable Bonds  1
TPSA  12.03
RO5 Violation  1