Drug Information

Drug ID:  NPD9635
Drug Name:  ABS-103
Molecular Formula:  C9H14O2
Canonical SMILES:  CCC[C@@H](C(=O)O)CC#CC
Standard InCHI:  InChI=1S/C9H14O2/c1-3-5-7-8(6-4-2)9(10)11/h8H,4,6-7H2,1-2H3,(H,10,11)/t8-/m1/s1
Standard InCHIKey:  AAFSOWLNAOPEQF-MRVPVSSYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9635

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 0.8718 NPC3531
Intermediate Similarity 0.8293 NPC325452
Intermediate Similarity 0.8293 NPC248763
Intermediate Similarity 0.8205 NPC158179
Intermediate Similarity 0.8205 NPC252843
Intermediate Similarity 0.8 NPC73245
Intermediate Similarity 0.7838 NPC280532
Intermediate Similarity 0.7561 NPC38930
Intermediate Similarity 0.7561 NPC325454
Intermediate Similarity 0.7556 NPC314679
Intermediate Similarity 0.7442 NPC103286
Intermediate Similarity 0.7442 NPC163746
Intermediate Similarity 0.7333 NPC55023
Intermediate Similarity 0.7297 NPC174368
Intermediate Similarity 0.7297 NPC61066
Intermediate Similarity 0.7297 NPC122768
Intermediate Similarity 0.7297 NPC151140
Intermediate Similarity 0.7297 NPC104195
Intermediate Similarity 0.7273 NPC129972
Intermediate Similarity 0.7273 NPC71317
Intermediate Similarity 0.7273 NPC301528
Intermediate Similarity 0.7234 NPC477878
Intermediate Similarity 0.7234 NPC324793
Intermediate Similarity 0.7179 NPC175342
Intermediate Similarity 0.7111 NPC19305
Intermediate Similarity 0.7111 NPC255837
Intermediate Similarity 0.7021 NPC21844
Remote Similarity 0.6957 NPC8219
Remote Similarity 0.6852 NPC329819
Remote Similarity 0.6818 NPC240109
Remote Similarity 0.675 NPC328710
Remote Similarity 0.675 NPC18224
Remote Similarity 0.6739 NPC319680
Remote Similarity 0.6667 NPC155263
Remote Similarity 0.6591 NPC301696
Remote Similarity 0.6591 NPC201844
Remote Similarity 0.6591 NPC154186
Remote Similarity 0.6591 NPC113928
Remote Similarity 0.6591 NPC261080
Remote Similarity 0.6591 NPC279026
Remote Similarity 0.6591 NPC301585
Remote Similarity 0.6591 NPC14227
Remote Similarity 0.6585 NPC127142
Remote Similarity 0.6585 NPC7814
Remote Similarity 0.6585 NPC307027
Remote Similarity 0.6538 NPC72722
Remote Similarity 0.6522 NPC310220
Remote Similarity 0.6512 NPC14608
Remote Similarity 0.6512 NPC109026
Remote Similarity 0.6486 NPC149209
Remote Similarity 0.6486 NPC230726
Remote Similarity 0.6471 NPC48162
Remote Similarity 0.6458 NPC282440
Remote Similarity 0.6458 NPC308301
Remote Similarity 0.6429 NPC317203
Remote Similarity 0.6429 NPC316685
Remote Similarity 0.64 NPC476469
Remote Similarity 0.64 NPC304162
Remote Similarity 0.6364 NPC316546
Remote Similarity 0.6364 NPC268826
Remote Similarity 0.6341 NPC125575
Remote Similarity 0.6327 NPC42304
Remote Similarity 0.6304 NPC209970
Remote Similarity 0.6304 NPC149184
Remote Similarity 0.6304 NPC171736
Remote Similarity 0.6304 NPC216630
Remote Similarity 0.6304 NPC196924
Remote Similarity 0.6304 NPC307783
Remote Similarity 0.6296 NPC477984
Remote Similarity 0.6279 NPC134782
Remote Similarity 0.6222 NPC294085
Remote Similarity 0.6222 NPC81263
Remote Similarity 0.6222 NPC118968
Remote Similarity 0.6222 NPC214610
Remote Similarity 0.6222 NPC183424
Remote Similarity 0.619 NPC57499
Remote Similarity 0.6182 NPC473936
Remote Similarity 0.617 NPC67462
Remote Similarity 0.6154 NPC284212
Remote Similarity 0.6154 NPC470412
Remote Similarity 0.6154 NPC470411
Remote Similarity 0.6154 NPC470410
Remote Similarity 0.6154 NPC28205
Remote Similarity 0.6154 NPC322946
Remote Similarity 0.6136 NPC206924
Remote Similarity 0.6122 NPC133771
Remote Similarity 0.6078 NPC43204
Remote Similarity 0.6078 NPC245027
Remote Similarity 0.6078 NPC226027
Remote Similarity 0.6078 NPC62045
Remote Similarity 0.6078 NPC174246
Remote Similarity 0.6078 NPC84636
Remote Similarity 0.6078 NPC162620
Remote Similarity 0.6053 NPC314668
Remote Similarity 0.6047 NPC156630
Remote Similarity 0.6047 NPC155872
Remote Similarity 0.6042 NPC74845
Remote Similarity 0.6 NPC67367
Remote Similarity 0.6 NPC249754
Remote Similarity 0.5962 NPC305182
Remote Similarity 0.5952 NPC35371
Remote Similarity 0.5952 NPC178643
Remote Similarity 0.5952 NPC168714
Remote Similarity 0.5952 NPC286695
Remote Similarity 0.5952 NPC94196
Remote Similarity 0.5952 NPC41007
Remote Similarity 0.5909 NPC154642
Remote Similarity 0.5909 NPC80396
Remote Similarity 0.5897 NPC100997
Remote Similarity 0.5873 NPC82315
Remote Similarity 0.5873 NPC477980
Remote Similarity 0.587 NPC316217
Remote Similarity 0.587 NPC222792
Remote Similarity 0.5862 NPC475821
Remote Similarity 0.5854 NPC21374
Remote Similarity 0.5849 NPC100096
Remote Similarity 0.5849 NPC155512
Remote Similarity 0.5833 NPC289686
Remote Similarity 0.5814 NPC283682
Remote Similarity 0.5814 NPC248190
Remote Similarity 0.5814 NPC154396
Remote Similarity 0.58 NPC30195
Remote Similarity 0.58 NPC12438
Remote Similarity 0.5789 NPC319279
Remote Similarity 0.5778 NPC317945
Remote Similarity 0.5763 NPC472328
Remote Similarity 0.5741 NPC129458
Remote Similarity 0.5741 NPC18357
Remote Similarity 0.5741 NPC216407
Remote Similarity 0.5714 NPC274290
Remote Similarity 0.5714 NPC12904
Remote Similarity 0.5714 NPC473863
Remote Similarity 0.5686 NPC328497
Remote Similarity 0.5686 NPC324004
Remote Similarity 0.5682 NPC121215
Remote Similarity 0.5682 NPC218357
Remote Similarity 0.5652 NPC305660
Remote Similarity 0.5652 NPC201622
Remote Similarity 0.5652 NPC54980
Remote Similarity 0.5652 NPC22903
Remote Similarity 0.5641 NPC211250
Remote Similarity 0.5636 NPC225066
Remote Similarity 0.5636 NPC10081
Remote Similarity 0.5625 NPC474361
Remote Similarity 0.5614 NPC318260
Remote Similarity 0.5614 NPC317147
Remote Similarity 0.5614 NPC179764
Remote Similarity 0.5614 NPC187777
Remote Similarity 0.561 NPC248139
Remote Similarity 0.561 NPC292641
Remote Similarity 0.5606 NPC477981
Remote Similarity 0.5606 NPC477983

Drug Structure

External Identifiers

TTD   DIB001315
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  154.10
ALogP  1.188
MLogP  2.23
XLogP  2.206
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  37.3
RO5 Violation  0