Drug Information

Drug ID:  NPD477
Drug Name:  desoxypeganine, HF Arzneimittelforschung
Molecular Formula:  C11H12N2
Canonical SMILES:  C1CC2=Nc3c(CN2C1)cccc3
Standard InCHI:  InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
Standard InCHIKey:  WUFQLZTXIWKION-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD477

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 1.0 NPC164802
High Similarity 0.8696 NPC328683
High Similarity 0.8696 NPC283130
Intermediate Similarity 0.8482 NPC288232
Intermediate Similarity 0.8264 NPC226662
Intermediate Similarity 0.813 NPC207428
Intermediate Similarity 0.7826 NPC296163
Intermediate Similarity 0.7672 NPC314141
Intermediate Similarity 0.7672 NPC187036
Intermediate Similarity 0.7563 NPC192209
Intermediate Similarity 0.7417 NPC313449
Intermediate Similarity 0.7385 NPC300299
Intermediate Similarity 0.7358 NPC78154
Intermediate Similarity 0.7355 NPC264580
Intermediate Similarity 0.7353 NPC324445
Intermediate Similarity 0.7321 NPC291610
Intermediate Similarity 0.7244 NPC476950
Intermediate Similarity 0.7164 NPC207554
Intermediate Similarity 0.709 NPC125746
Intermediate Similarity 0.7 NPC7067
Intermediate Similarity 0.7 NPC469330
Remote Similarity 0.6949 NPC302790
Remote Similarity 0.6916 NPC262295
Remote Similarity 0.6897 NPC469974
Remote Similarity 0.6894 NPC22079
Remote Similarity 0.687 NPC9856
Remote Similarity 0.6861 NPC2823
Remote Similarity 0.6847 NPC322040
Remote Similarity 0.6846 NPC478079
Remote Similarity 0.6838 NPC83214
Remote Similarity 0.6814 NPC472258
Remote Similarity 0.681 NPC178681
Remote Similarity 0.6786 NPC108339
Remote Similarity 0.6774 NPC313673
Remote Similarity 0.6772 NPC475915
Remote Similarity 0.6748 NPC205652
Remote Similarity 0.6739 NPC471574
Remote Similarity 0.6733 NPC98976
Remote Similarity 0.6719 NPC48564
Remote Similarity 0.6719 NPC265605
Remote Similarity 0.6719 NPC182570
Remote Similarity 0.6697 NPC111233
Remote Similarity 0.6691 NPC198988
Remote Similarity 0.669 NPC143872
Remote Similarity 0.6667 NPC184437
Remote Similarity 0.6667 NPC474430
Remote Similarity 0.6667 NPC271642
Remote Similarity 0.6642 NPC122553
Remote Similarity 0.6642 NPC476687
Remote Similarity 0.6642 NPC476689
Remote Similarity 0.6642 NPC476685
Remote Similarity 0.662 NPC204141
Remote Similarity 0.6607 NPC108800
Remote Similarity 0.6599 NPC84317
Remote Similarity 0.6596 NPC20144
Remote Similarity 0.6596 NPC136002
Remote Similarity 0.6593 NPC101165
Remote Similarity 0.6591 NPC145754
Remote Similarity 0.6587 NPC148140
Remote Similarity 0.6579 NPC471320
Remote Similarity 0.6579 NPC471319
Remote Similarity 0.6577 NPC476160
Remote Similarity 0.6577 NPC191444
Remote Similarity 0.6575 NPC295021
Remote Similarity 0.6571 NPC59084
Remote Similarity 0.6571 NPC238499
Remote Similarity 0.6542 NPC15839
Remote Similarity 0.6542 NPC104070
Remote Similarity 0.6538 NPC41174
Remote Similarity 0.6535 NPC81561
Remote Similarity 0.6525 NPC63157
Remote Similarity 0.6525 NPC473868
Remote Similarity 0.6522 NPC325252
Remote Similarity 0.651 NPC154478
Remote Similarity 0.6509 NPC307456
Remote Similarity 0.6503 NPC469735
Remote Similarity 0.65 NPC110126
Remote Similarity 0.65 NPC104483
Remote Similarity 0.65 NPC88097
Remote Similarity 0.6489 NPC46358
Remote Similarity 0.6486 NPC176858
Remote Similarity 0.6484 NPC162689
Remote Similarity 0.6484 NPC177684
Remote Similarity 0.6484 NPC291962
Remote Similarity 0.6484 NPC54102
Remote Similarity 0.648 NPC470550
Remote Similarity 0.6475 NPC150259
Remote Similarity 0.6475 NPC105127
Remote Similarity 0.6466 NPC250361
Remote Similarity 0.6463 NPC232798
Remote Similarity 0.6463 NPC471132
Remote Similarity 0.6458 NPC469740
Remote Similarity 0.6454 NPC2949
Remote Similarity 0.6446 NPC79618
Remote Similarity 0.6439 NPC27740
Remote Similarity 0.6434 NPC161956
Remote Similarity 0.6434 NPC317564
Remote Similarity 0.6434 NPC112373
Remote Similarity 0.6434 NPC258531
Remote Similarity 0.6429 NPC243162
Remote Similarity 0.6403 NPC218268
Remote Similarity 0.6403 NPC96102
Remote Similarity 0.6396 NPC30445
Remote Similarity 0.6385 NPC215519
Remote Similarity 0.6385 NPC257490
Remote Similarity 0.6383 NPC73767
Remote Similarity 0.6381 NPC12857
Remote Similarity 0.6378 NPC147957
Remote Similarity 0.637 NPC473762
Remote Similarity 0.6357 NPC84911
Remote Similarity 0.6355 NPC231986
Remote Similarity 0.635 NPC82295
Remote Similarity 0.6339 NPC173991
Remote Similarity 0.6338 NPC115611
Remote Similarity 0.6333 NPC275467
Remote Similarity 0.633 NPC169016
Remote Similarity 0.6328 NPC476566
Remote Similarity 0.6325 NPC317642
Remote Similarity 0.6324 NPC473587
Remote Similarity 0.6316 NPC88970
Remote Similarity 0.6312 NPC130251
Remote Similarity 0.6311 NPC299134
Remote Similarity 0.6311 NPC66775
Remote Similarity 0.6301 NPC21605
Remote Similarity 0.6294 NPC277157
Remote Similarity 0.6286 NPC261195
Remote Similarity 0.6286 NPC29886
Remote Similarity 0.6284 NPC117032
Remote Similarity 0.6277 NPC53044
Remote Similarity 0.6277 NPC475428
Remote Similarity 0.6276 NPC470440
Remote Similarity 0.6273 NPC229477
Remote Similarity 0.6269 NPC252794
Remote Similarity 0.6268 NPC186284
Remote Similarity 0.6268 NPC22082
Remote Similarity 0.6268 NPC301760
Remote Similarity 0.6261 NPC476483
Remote Similarity 0.626 NPC77294
Remote Similarity 0.625 NPC122141
Remote Similarity 0.625 NPC187231
Remote Similarity 0.6242 NPC281094
Remote Similarity 0.6241 NPC314102
Remote Similarity 0.6241 NPC251722
Remote Similarity 0.6239 NPC134825
Remote Similarity 0.6234 NPC471130
Remote Similarity 0.6232 NPC475450
Remote Similarity 0.6232 NPC179365
Remote Similarity 0.6231 NPC91958
Remote Similarity 0.6228 NPC470926
Remote Similarity 0.6228 NPC226438
Remote Similarity 0.6224 NPC469767
Remote Similarity 0.6224 NPC469761
Remote Similarity 0.6224 NPC469779
Remote Similarity 0.6224 NPC469784
Remote Similarity 0.6224 NPC469768
Remote Similarity 0.6224 NPC469780
Remote Similarity 0.6224 NPC279081
Remote Similarity 0.6224 NPC469783
Remote Similarity 0.6216 NPC258046
Remote Similarity 0.6216 NPC206592
Remote Similarity 0.6216 NPC148592
Remote Similarity 0.6216 NPC40070
Remote Similarity 0.6214 NPC325599
Remote Similarity 0.6214 NPC471123
Remote Similarity 0.6209 NPC225018
Remote Similarity 0.62 NPC476297
Remote Similarity 0.62 NPC476219
Remote Similarity 0.6194 NPC122718
Remote Similarity 0.619 NPC321617
Remote Similarity 0.619 NPC114209
Remote Similarity 0.6187 NPC316104
Remote Similarity 0.6187 NPC313352
Remote Similarity 0.6187 NPC162417
Remote Similarity 0.6187 NPC473930
Remote Similarity 0.6181 NPC469766
Remote Similarity 0.6179 NPC434
Remote Similarity 0.6179 NPC37584
Remote Similarity 0.6164 NPC285731
Remote Similarity 0.6159 NPC51054
Remote Similarity 0.6159 NPC282398
Remote Similarity 0.6154 NPC240136
Remote Similarity 0.6154 NPC471402
Remote Similarity 0.6154 NPC471164
Remote Similarity 0.6154 NPC297486
Remote Similarity 0.6149 NPC37548
Remote Similarity 0.6148 NPC250476
Remote Similarity 0.6148 NPC146373
Remote Similarity 0.6148 NPC245244
Remote Similarity 0.6148 NPC166424
Remote Similarity 0.6144 NPC68650
Remote Similarity 0.6144 NPC470204
Remote Similarity 0.6138 NPC190296
Remote Similarity 0.6135 NPC21429
Remote Similarity 0.6134 NPC323726
Remote Similarity 0.6129 NPC17751
Remote Similarity 0.6129 NPC280864
Remote Similarity 0.6127 NPC469560
Remote Similarity 0.6122 NPC478186
Remote Similarity 0.6122 NPC288838
Remote Similarity 0.6122 NPC63545

Drug Structure

External Identifiers

TTD   DIB004852
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  172.10
ALogP  -0.7066
MLogP  2.45
XLogP  3.032
HDA  2
HBD  0
Rotatable Bonds  0
TPSA  15.6
RO5 Violation  0