Drug Information

Drug ID:  NPD1035
Drug Name:  
Molecular Formula:  C13H16N2O
Canonical SMILES:  CC[C@@]1(Cc2c(O1)cccc2)C1=NCCN1
Standard InCHI:  InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/t13-/m1/s1
Standard InCHIKey:  RATZLMXRALDSJW-CYBMUJFWSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1035

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 0.7292 NPC141739
Intermediate Similarity 0.7292 NPC136112
Intermediate Similarity 0.723 NPC97870
Intermediate Similarity 0.723 NPC247018
Intermediate Similarity 0.723 NPC307123
Intermediate Similarity 0.7164 NPC186469
Intermediate Similarity 0.7143 NPC471306
Intermediate Similarity 0.7143 NPC471321
Intermediate Similarity 0.7101 NPC26524
Intermediate Similarity 0.7055 NPC320242
Intermediate Similarity 0.7034 NPC328267
Remote Similarity 0.6966 NPC298486
Remote Similarity 0.6909 NPC22014
Remote Similarity 0.6889 NPC42383
Remote Similarity 0.6863 NPC237227
Remote Similarity 0.6861 NPC97811
Remote Similarity 0.6859 NPC204546
Remote Similarity 0.6835 NPC21890
Remote Similarity 0.68 NPC283079
Remote Similarity 0.6774 NPC231163
Remote Similarity 0.6774 NPC318591
Remote Similarity 0.6732 NPC105541
Remote Similarity 0.6692 NPC95755
Remote Similarity 0.6689 NPC255253
Remote Similarity 0.6688 NPC212850
Remote Similarity 0.6688 NPC189724
Remote Similarity 0.6688 NPC83289
Remote Similarity 0.6687 NPC13397
Remote Similarity 0.6667 NPC292003
Remote Similarity 0.6667 NPC211992
Remote Similarity 0.6667 NPC274732
Remote Similarity 0.6644 NPC263835
Remote Similarity 0.6627 NPC254700
Remote Similarity 0.6623 NPC267237
Remote Similarity 0.6577 NPC217277
Remote Similarity 0.6575 NPC43275
Remote Similarity 0.6571 NPC24777
Remote Similarity 0.6567 NPC313918
Remote Similarity 0.6566 NPC233926
Remote Similarity 0.6552 NPC120075
Remote Similarity 0.6541 NPC323204
Remote Similarity 0.6541 NPC326241
Remote Similarity 0.6536 NPC262641
Remote Similarity 0.6531 NPC160120
Remote Similarity 0.6531 NPC289330
Remote Similarity 0.6531 NPC17388
Remote Similarity 0.6531 NPC53596
Remote Similarity 0.6531 NPC321133
Remote Similarity 0.6531 NPC471308
Remote Similarity 0.6522 NPC247298
Remote Similarity 0.651 NPC471315
Remote Similarity 0.651 NPC471314
Remote Similarity 0.6507 NPC5932
Remote Similarity 0.6503 NPC324081
Remote Similarity 0.6485 NPC47672
Remote Similarity 0.6479 NPC166837
Remote Similarity 0.6467 NPC156311
Remote Similarity 0.6467 NPC211218
Remote Similarity 0.6456 NPC48202
Remote Similarity 0.6456 NPC214988
Remote Similarity 0.6442 NPC245974
Remote Similarity 0.6438 NPC137096
Remote Similarity 0.641 NPC160692
Remote Similarity 0.6407 NPC206372
Remote Similarity 0.6407 NPC203424
Remote Similarity 0.6395 NPC124433
Remote Similarity 0.6395 NPC293871
Remote Similarity 0.6391 NPC7067
Remote Similarity 0.6384 NPC181905
Remote Similarity 0.6382 NPC29477
Remote Similarity 0.6376 NPC318357
Remote Similarity 0.6375 NPC168861
Remote Similarity 0.6374 NPC472923
Remote Similarity 0.6358 NPC280022
Remote Similarity 0.6357 NPC326801
Remote Similarity 0.6352 NPC253429
Remote Similarity 0.6351 NPC283760
Remote Similarity 0.6351 NPC256369
Remote Similarity 0.6347 NPC473580
Remote Similarity 0.6346 NPC470392
Remote Similarity 0.6346 NPC471953
Remote Similarity 0.6331 NPC287757
Remote Similarity 0.6331 NPC319320
Remote Similarity 0.6329 NPC470471
Remote Similarity 0.6329 NPC11147
Remote Similarity 0.6329 NPC235633
Remote Similarity 0.6316 NPC95733
Remote Similarity 0.6316 NPC62101
Remote Similarity 0.6306 NPC169766
Remote Similarity 0.6301 NPC10286
Remote Similarity 0.6301 NPC213
Remote Similarity 0.6296 NPC308571
Remote Similarity 0.6296 NPC470247
Remote Similarity 0.6294 NPC37205
Remote Similarity 0.6294 NPC160931
Remote Similarity 0.6294 NPC95977
Remote Similarity 0.6286 NPC475269
Remote Similarity 0.6282 NPC476570
Remote Similarity 0.628 NPC313414
Remote Similarity 0.6268 NPC146530
Remote Similarity 0.6268 NPC309982
Remote Similarity 0.6267 NPC273830
Remote Similarity 0.6265 NPC76412
Remote Similarity 0.6264 NPC129486
Remote Similarity 0.6259 NPC24327
Remote Similarity 0.6259 NPC12870
Remote Similarity 0.6258 NPC78530
Remote Similarity 0.625 NPC13020
Remote Similarity 0.625 NPC470470
Remote Similarity 0.625 NPC140359
Remote Similarity 0.6243 NPC247251
Remote Similarity 0.6242 NPC118419
Remote Similarity 0.6234 NPC301713
Remote Similarity 0.623 NPC329731
Remote Similarity 0.623 NPC4910
Remote Similarity 0.6218 NPC135173
Remote Similarity 0.6214 NPC38079
Remote Similarity 0.6214 NPC108875
Remote Similarity 0.6211 NPC476989
Remote Similarity 0.6209 NPC272463
Remote Similarity 0.6209 NPC105513
Remote Similarity 0.6209 NPC299806
Remote Similarity 0.6207 NPC280760
Remote Similarity 0.6204 NPC470161
Remote Similarity 0.6199 NPC475544
Remote Similarity 0.6199 NPC469243
Remote Similarity 0.6194 NPC153990
Remote Similarity 0.6194 NPC172403
Remote Similarity 0.6194 NPC191302
Remote Similarity 0.6194 NPC321956
Remote Similarity 0.6193 NPC85482
Remote Similarity 0.619 NPC303370
Remote Similarity 0.6188 NPC242159
Remote Similarity 0.6188 NPC167944
Remote Similarity 0.6188 NPC231884
Remote Similarity 0.6188 NPC42793
Remote Similarity 0.6188 NPC313694
Remote Similarity 0.6182 NPC9373
Remote Similarity 0.6181 NPC474149
Remote Similarity 0.6176 NPC2295
Remote Similarity 0.6176 NPC477564
Remote Similarity 0.6174 NPC85276
Remote Similarity 0.617 NPC470393
Remote Similarity 0.617 NPC473855
Remote Similarity 0.6169 NPC110131
Remote Similarity 0.6168 NPC214239
Remote Similarity 0.6164 NPC29650
Remote Similarity 0.6164 NPC218530
Remote Similarity 0.6162 NPC283207
Remote Similarity 0.6159 NPC471576
Remote Similarity 0.6158 NPC474881
Remote Similarity 0.6158 NPC475532
Remote Similarity 0.6154 NPC147247
Remote Similarity 0.6154 NPC256689
Remote Similarity 0.6154 NPC123011
Remote Similarity 0.6154 NPC246974
Remote Similarity 0.6149 NPC197045
Remote Similarity 0.6149 NPC258992
Remote Similarity 0.6149 NPC469479
Remote Similarity 0.6143 NPC68055
Remote Similarity 0.6139 NPC130595
Remote Similarity 0.6139 NPC93882
Remote Similarity 0.6139 NPC208757
Remote Similarity 0.6136 NPC276506
Remote Similarity 0.6136 NPC274198
Remote Similarity 0.6136 NPC198254
Remote Similarity 0.6131 NPC56685
Remote Similarity 0.6131 NPC207824
Remote Similarity 0.6131 NPC258222
Remote Similarity 0.6131 NPC60538
Remote Similarity 0.6129 NPC322366
Remote Similarity 0.6127 NPC231705
Remote Similarity 0.6126 NPC473450
Remote Similarity 0.6125 NPC138365
Remote Similarity 0.6125 NPC264956
Remote Similarity 0.6124 NPC165285
Remote Similarity 0.6124 NPC164608
Remote Similarity 0.6122 NPC118202
Remote Similarity 0.6121 NPC83790
Remote Similarity 0.6121 NPC128237
Remote Similarity 0.6119 NPC71853
Remote Similarity 0.6118 NPC114124
Remote Similarity 0.6115 NPC160193
Remote Similarity 0.6115 NPC316797
Remote Similarity 0.6114 NPC475393
Remote Similarity 0.6114 NPC473502
Remote Similarity 0.6111 NPC470250
Remote Similarity 0.6111 NPC128877
Remote Similarity 0.6111 NPC258056
Remote Similarity 0.6108 NPC277857
Remote Similarity 0.6108 NPC115144
Remote Similarity 0.6107 NPC323948
Remote Similarity 0.6105 NPC170503
Remote Similarity 0.6105 NPC476443
Remote Similarity 0.6105 NPC133817
Remote Similarity 0.6105 NPC29647
Remote Similarity 0.6105 NPC323443
Remote Similarity 0.6105 NPC203784
Remote Similarity 0.6105 NPC126519
Remote Similarity 0.6105 NPC180756

Drug Structure

External Identifiers

TTD   DCL000771
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   208820
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  216.13
ALogP  -1.0321
MLogP  2.56
XLogP  2.403
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  33.62
RO5 Violation  0