Drug Information

Drug ID:  NPD8027
Drug Name:  Aripiprazole Lauroxil
Molecular Formula:  C36H51Cl2N3O4
Canonical SMILES:  CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl)cc2
Standard InCHI:  InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3
Standard InCHIKey:  DDINXHAORAAYAD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8027

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 0.7273 NPC67904
Intermediate Similarity 0.7268 NPC473004
Intermediate Similarity 0.7157 NPC21425
Intermediate Similarity 0.7123 NPC473005
Intermediate Similarity 0.711 NPC473006
Intermediate Similarity 0.7089 NPC41216
Intermediate Similarity 0.7087 NPC473569
Intermediate Similarity 0.7059 NPC473007
Intermediate Similarity 0.7056 NPC268077
Intermediate Similarity 0.7033 NPC230313
Intermediate Similarity 0.7014 NPC100863
Intermediate Similarity 0.7009 NPC207971
Intermediate Similarity 0.7005 NPC473008
Remote Similarity 0.6986 NPC159815
Remote Similarity 0.696 NPC248903
Remote Similarity 0.6948 NPC138830
Remote Similarity 0.6938 NPC204970
Remote Similarity 0.693 NPC473460
Remote Similarity 0.6923 NPC189661
Remote Similarity 0.6916 NPC26928
Remote Similarity 0.6905 NPC471825
Remote Similarity 0.6869 NPC299582
Remote Similarity 0.6864 NPC82541
Remote Similarity 0.6858 NPC148124
Remote Similarity 0.683 NPC77777
Remote Similarity 0.6814 NPC99724
Remote Similarity 0.681 NPC28510
Remote Similarity 0.681 NPC22476
Remote Similarity 0.6792 NPC243626
Remote Similarity 0.6776 NPC71124
Remote Similarity 0.6773 NPC471561
Remote Similarity 0.677 NPC318525
Remote Similarity 0.677 NPC10653
Remote Similarity 0.6765 NPC127082
Remote Similarity 0.6757 NPC264176
Remote Similarity 0.6757 NPC10732
Remote Similarity 0.6744 NPC5374
Remote Similarity 0.6741 NPC148183
Remote Similarity 0.6741 NPC152768
Remote Similarity 0.6712 NPC477161
Remote Similarity 0.6711 NPC305984
Remote Similarity 0.6698 NPC234933
Remote Similarity 0.6697 NPC475133
Remote Similarity 0.6696 NPC476436
Remote Similarity 0.6682 NPC127996
Remote Similarity 0.6682 NPC174629
Remote Similarity 0.6682 NPC45389
Remote Similarity 0.6682 NPC474059
Remote Similarity 0.6667 NPC254957
Remote Similarity 0.6667 NPC473422
Remote Similarity 0.6652 NPC21638
Remote Similarity 0.6652 NPC115588
Remote Similarity 0.6636 NPC127178
Remote Similarity 0.6624 NPC476429
Remote Similarity 0.6622 NPC477160
Remote Similarity 0.6607 NPC472098
Remote Similarity 0.6594 NPC46259
Remote Similarity 0.6594 NPC329830
Remote Similarity 0.6591 NPC475147
Remote Similarity 0.6591 NPC87714
Remote Similarity 0.6587 NPC288305
Remote Similarity 0.658 NPC231924
Remote Similarity 0.6575 NPC311357
Remote Similarity 0.6537 NPC73280
Remote Similarity 0.6532 NPC198160
Remote Similarity 0.6528 NPC477258
Remote Similarity 0.6527 NPC49583
Remote Similarity 0.652 NPC234772
Remote Similarity 0.651 NPC308197
Remote Similarity 0.6509 NPC232872
Remote Similarity 0.6507 NPC288110
Remote Similarity 0.6507 NPC219397
Remote Similarity 0.65 NPC15987
Remote Similarity 0.6495 NPC1820
Remote Similarity 0.6494 NPC71539
Remote Similarity 0.6494 NPC250960
Remote Similarity 0.6491 NPC126556
Remote Similarity 0.6489 NPC471532
Remote Similarity 0.6488 NPC471648
Remote Similarity 0.6485 NPC474183
Remote Similarity 0.6479 NPC477186
Remote Similarity 0.6478 NPC128115
Remote Similarity 0.6478 NPC476069
Remote Similarity 0.6478 NPC472099
Remote Similarity 0.6473 NPC469722
Remote Similarity 0.646 NPC116178
Remote Similarity 0.6459 NPC222524
Remote Similarity 0.6457 NPC308943
Remote Similarity 0.6444 NPC184680
Remote Similarity 0.6444 NPC131977
Remote Similarity 0.6444 NPC269449
Remote Similarity 0.6444 NPC476651
Remote Similarity 0.6441 NPC14339
Remote Similarity 0.6438 NPC122886
Remote Similarity 0.6438 NPC241263
Remote Similarity 0.6435 NPC37957
Remote Similarity 0.6432 NPC217903
Remote Similarity 0.6432 NPC321166
Remote Similarity 0.6429 NPC329567
Remote Similarity 0.6429 NPC205926
Remote Similarity 0.6429 NPC476220
Remote Similarity 0.6429 NPC160113
Remote Similarity 0.6429 NPC330683
Remote Similarity 0.6422 NPC472114
Remote Similarity 0.6422 NPC472115
Remote Similarity 0.6419 NPC195636
Remote Similarity 0.6419 NPC203628
Remote Similarity 0.6417 NPC151171
Remote Similarity 0.6417 NPC470785
Remote Similarity 0.6417 NPC470784
Remote Similarity 0.641 NPC266994
Remote Similarity 0.6407 NPC274268
Remote Similarity 0.6398 NPC223242
Remote Similarity 0.6393 NPC193906
Remote Similarity 0.6393 NPC112937
Remote Similarity 0.6393 NPC23080
Remote Similarity 0.6389 NPC206109
Remote Similarity 0.6389 NPC114039
Remote Similarity 0.6388 NPC119722
Remote Similarity 0.6386 NPC93653
Remote Similarity 0.6381 NPC166169
Remote Similarity 0.638 NPC232600
Remote Similarity 0.6376 NPC471531
Remote Similarity 0.6373 NPC24954
Remote Similarity 0.6359 NPC203972
Remote Similarity 0.6356 NPC74216
Remote Similarity 0.6348 NPC313327
Remote Similarity 0.6345 NPC139373
Remote Similarity 0.6345 NPC242000
Remote Similarity 0.6338 NPC315542
Remote Similarity 0.6337 NPC301163
Remote Similarity 0.6333 NPC154922
Remote Similarity 0.6332 NPC55470
Remote Similarity 0.6327 NPC189908
Remote Similarity 0.6326 NPC169387
Remote Similarity 0.6326 NPC477259
Remote Similarity 0.6322 NPC476258
Remote Similarity 0.6322 NPC304837
Remote Similarity 0.6322 NPC469450
Remote Similarity 0.632 NPC473041
Remote Similarity 0.632 NPC303658
Remote Similarity 0.6318 NPC323198
Remote Similarity 0.6318 NPC17677
Remote Similarity 0.6314 NPC473458
Remote Similarity 0.6309 NPC128476
Remote Similarity 0.6306 NPC471489
Remote Similarity 0.6306 NPC470586
Remote Similarity 0.6303 NPC5167
Remote Similarity 0.6301 NPC303214
Remote Similarity 0.6298 NPC476425
Remote Similarity 0.6298 NPC307640
Remote Similarity 0.6293 NPC153923
Remote Similarity 0.6293 NPC254700
Remote Similarity 0.6287 NPC311906
Remote Similarity 0.6286 NPC285941
Remote Similarity 0.6279 NPC469830
Remote Similarity 0.6275 NPC191863
Remote Similarity 0.6275 NPC133470
Remote Similarity 0.6275 NPC289776
Remote Similarity 0.627 NPC469451
Remote Similarity 0.627 NPC469452
Remote Similarity 0.627 NPC284685
Remote Similarity 0.6268 NPC279871
Remote Similarity 0.6266 NPC291173
Remote Similarity 0.6263 NPC266425
Remote Similarity 0.6256 NPC247639
Remote Similarity 0.6256 NPC25084
Remote Similarity 0.6245 NPC470481
Remote Similarity 0.6245 NPC470482
Remote Similarity 0.6244 NPC9373
Remote Similarity 0.6233 NPC262725
Remote Similarity 0.6233 NPC116007
Remote Similarity 0.6229 NPC19175
Remote Similarity 0.6226 NPC287588
Remote Similarity 0.6226 NPC85613
Remote Similarity 0.6226 NPC39822
Remote Similarity 0.6223 NPC222046
Remote Similarity 0.6221 NPC105055
Remote Similarity 0.6221 NPC174122
Remote Similarity 0.6221 NPC64140
Remote Similarity 0.6221 NPC208890
Remote Similarity 0.6221 NPC22689
Remote Similarity 0.622 NPC139085
Remote Similarity 0.622 NPC81939
Remote Similarity 0.622 NPC329932
Remote Similarity 0.622 NPC214626
Remote Similarity 0.622 NPC251212
Remote Similarity 0.6218 NPC471762
Remote Similarity 0.6217 NPC30749
Remote Similarity 0.6215 NPC179704
Remote Similarity 0.6214 NPC301501
Remote Similarity 0.621 NPC302001
Remote Similarity 0.6207 NPC113946
Remote Similarity 0.6205 NPC295898
Remote Similarity 0.6205 NPC288759
Remote Similarity 0.6205 NPC474077
Remote Similarity 0.6204 NPC113455
Remote Similarity 0.6202 NPC469915
Remote Similarity 0.6201 NPC326333
Remote Similarity 0.6199 NPC472191

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  659.33
ALogP  -2.2746
MLogP  4.43
XLogP  9.685
HDA  6
HBD  0
Rotatable Bonds  23
TPSA  62.32
RO5 Violation  2