Drug Information

Drug ID:  NPD387
Drug Name:  
Molecular Formula:  C10H20O2
Canonical SMILES:  [O-]C(=O)CCCCCC(C)(C)C
Standard InCHI:  InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1
Standard InCHIKey:  YPIFGDQKSSMYHQ-UHFFFAOYSA-M
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD387

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 0.8605 NPC55023
Intermediate Similarity 0.8409 NPC314679
Intermediate Similarity 0.8222 NPC21844
Intermediate Similarity 0.8205 NPC156630
Intermediate Similarity 0.8049 NPC22903
Intermediate Similarity 0.8049 NPC305660
Intermediate Similarity 0.8049 NPC54980
Intermediate Similarity 0.8049 NPC201622
Intermediate Similarity 0.8043 NPC324793
Intermediate Similarity 0.8043 NPC477878
Intermediate Similarity 0.7857 NPC201844
Intermediate Similarity 0.7857 NPC219536
Intermediate Similarity 0.7857 NPC113928
Intermediate Similarity 0.7857 NPC279026
Intermediate Similarity 0.7857 NPC301585
Intermediate Similarity 0.7857 NPC261080
Intermediate Similarity 0.7857 NPC14227
Intermediate Similarity 0.7857 NPC154186
Intermediate Similarity 0.7857 NPC301696
Intermediate Similarity 0.7857 NPC31551
Intermediate Similarity 0.7708 NPC305182
Intermediate Similarity 0.7674 NPC256163
Intermediate Similarity 0.7674 NPC250028
Intermediate Similarity 0.7674 NPC12156
Intermediate Similarity 0.7674 NPC40597
Intermediate Similarity 0.7674 NPC149299
Intermediate Similarity 0.7674 NPC161097
Intermediate Similarity 0.7674 NPC28598
Intermediate Similarity 0.7556 NPC317128
Intermediate Similarity 0.7551 NPC314084
Intermediate Similarity 0.75 NPC209970
Intermediate Similarity 0.75 NPC149184
Intermediate Similarity 0.75 NPC171736
Intermediate Similarity 0.75 NPC196924
Intermediate Similarity 0.75 NPC248763
Intermediate Similarity 0.75 NPC53541
Intermediate Similarity 0.75 NPC307783
Intermediate Similarity 0.75 NPC325452
Intermediate Similarity 0.75 NPC216630
Intermediate Similarity 0.7447 NPC249754
Intermediate Similarity 0.7442 NPC118968
Intermediate Similarity 0.7442 NPC294085
Intermediate Similarity 0.7442 NPC223249
Intermediate Similarity 0.7442 NPC80234
Intermediate Similarity 0.7442 NPC183424
Intermediate Similarity 0.7442 NPC141634
Intermediate Similarity 0.7442 NPC214610
Intermediate Similarity 0.7333 NPC67462
Intermediate Similarity 0.7333 NPC236579
Intermediate Similarity 0.7333 NPC203531
Intermediate Similarity 0.7273 NPC165533
Intermediate Similarity 0.7255 NPC72722
Intermediate Similarity 0.7209 NPC268826
Intermediate Similarity 0.7174 NPC74845
Intermediate Similarity 0.7174 NPC255837
Intermediate Similarity 0.7174 NPC19305
Intermediate Similarity 0.7143 NPC155263
Intermediate Similarity 0.7143 NPC476469
Intermediate Similarity 0.7115 NPC319589
Intermediate Similarity 0.7045 NPC3531
Intermediate Similarity 0.7021 NPC8219
Intermediate Similarity 0.7021 NPC287231
Intermediate Similarity 0.7021 NPC47363
Remote Similarity 0.6977 NPC252843
Remote Similarity 0.6964 NPC478126
Remote Similarity 0.6939 NPC13105
Remote Similarity 0.6875 NPC30195
Remote Similarity 0.6875 NPC63182
Remote Similarity 0.6875 NPC52700
Remote Similarity 0.6875 NPC308301
Remote Similarity 0.6875 NPC282440
Remote Similarity 0.6875 NPC12438
Remote Similarity 0.6875 NPC105329
Remote Similarity 0.6875 NPC145045
Remote Similarity 0.6842 NPC306750
Remote Similarity 0.6744 NPC80641
Remote Similarity 0.6744 NPC80396
Remote Similarity 0.6744 NPC134782
Remote Similarity 0.6744 NPC154642
Remote Similarity 0.6739 NPC163746
Remote Similarity 0.6739 NPC103286
Remote Similarity 0.6735 NPC326957
Remote Similarity 0.6735 NPC324004
Remote Similarity 0.6735 NPC328497
Remote Similarity 0.6667 NPC273545
Remote Similarity 0.6667 NPC81263
Remote Similarity 0.6667 NPC57499
Remote Similarity 0.6667 NPC302188
Remote Similarity 0.66 NPC106872
Remote Similarity 0.66 NPC200618
Remote Similarity 0.66 NPC216130
Remote Similarity 0.66 NPC131770
Remote Similarity 0.6596 NPC71317
Remote Similarity 0.6596 NPC129972
Remote Similarity 0.6596 NPC301528
Remote Similarity 0.6591 NPC69245
Remote Similarity 0.6591 NPC14608
Remote Similarity 0.6512 NPC223374
Remote Similarity 0.6512 NPC301398
Remote Similarity 0.6512 NPC86545
Remote Similarity 0.6512 NPC196442
Remote Similarity 0.65 NPC215987
Remote Similarity 0.65 NPC19311
Remote Similarity 0.65 NPC306805
Remote Similarity 0.65 NPC230047
Remote Similarity 0.65 NPC469791
Remote Similarity 0.65 NPC157518
Remote Similarity 0.65 NPC476330
Remote Similarity 0.6491 NPC472020
Remote Similarity 0.6491 NPC469924
Remote Similarity 0.6491 NPC472019
Remote Similarity 0.6491 NPC226602
Remote Similarity 0.6491 NPC470363
Remote Similarity 0.6491 NPC475821
Remote Similarity 0.6471 NPC304162
Remote Similarity 0.6471 NPC26253
Remote Similarity 0.6444 NPC316546
Remote Similarity 0.6444 NPC223315
Remote Similarity 0.6444 NPC73245
Remote Similarity 0.6429 NPC175342
Remote Similarity 0.6393 NPC84562
Remote Similarity 0.6393 NPC42060
Remote Similarity 0.6393 NPC477931
Remote Similarity 0.6393 NPC268736
Remote Similarity 0.6379 NPC469921
Remote Similarity 0.6379 NPC472021
Remote Similarity 0.6346 NPC224227
Remote Similarity 0.6346 NPC90904
Remote Similarity 0.6346 NPC55678
Remote Similarity 0.6341 NPC168982
Remote Similarity 0.629 NPC41542
Remote Similarity 0.629 NPC474221
Remote Similarity 0.629 NPC130459
Remote Similarity 0.629 NPC478180
Remote Similarity 0.629 NPC469868
Remote Similarity 0.6279 NPC154396
Remote Similarity 0.6279 NPC286498
Remote Similarity 0.6275 NPC180534
Remote Similarity 0.6271 NPC469922
Remote Similarity 0.6271 NPC469923
Remote Similarity 0.625 NPC18397
Remote Similarity 0.625 NPC289686
Remote Similarity 0.625 NPC176500
Remote Similarity 0.6226 NPC470412
Remote Similarity 0.6226 NPC470410
Remote Similarity 0.6226 NPC287811
Remote Similarity 0.6226 NPC262968
Remote Similarity 0.6222 NPC128996
Remote Similarity 0.62 NPC166287
Remote Similarity 0.619 NPC281203
Remote Similarity 0.619 NPC470956
Remote Similarity 0.619 NPC100917
Remote Similarity 0.619 NPC31187
Remote Similarity 0.619 NPC36616
Remote Similarity 0.619 NPC290445
Remote Similarity 0.619 NPC469724
Remote Similarity 0.6182 NPC87394
Remote Similarity 0.617 NPC59570
Remote Similarity 0.617 NPC215118
Remote Similarity 0.617 NPC135077
Remote Similarity 0.617 NPC45270
Remote Similarity 0.6167 NPC235788
Remote Similarity 0.6167 NPC474552
Remote Similarity 0.6154 NPC250919
Remote Similarity 0.6136 NPC155872
Remote Similarity 0.6122 NPC76051
Remote Similarity 0.6122 NPC171783
Remote Similarity 0.6111 NPC281245
Remote Similarity 0.6111 NPC310746
Remote Similarity 0.6111 NPC161366
Remote Similarity 0.6098 NPC42403
Remote Similarity 0.6098 NPC4962
Remote Similarity 0.6098 NPC222997
Remote Similarity 0.6098 NPC196434
Remote Similarity 0.6098 NPC221192
Remote Similarity 0.6098 NPC29561
Remote Similarity 0.6098 NPC153439
Remote Similarity 0.6098 NPC79887
Remote Similarity 0.6094 NPC196197
Remote Similarity 0.6094 NPC476734
Remote Similarity 0.6094 NPC178541
Remote Similarity 0.6094 NPC319671
Remote Similarity 0.6094 NPC252032
Remote Similarity 0.6094 NPC469941
Remote Similarity 0.6094 NPC474962
Remote Similarity 0.6094 NPC295788
Remote Similarity 0.6094 NPC64466
Remote Similarity 0.6078 NPC98246
Remote Similarity 0.6078 NPC131981
Remote Similarity 0.6078 NPC173996
Remote Similarity 0.6078 NPC285814
Remote Similarity 0.6078 NPC83187
Remote Similarity 0.6078 NPC40249
Remote Similarity 0.6066 NPC470325
Remote Similarity 0.6066 NPC53642
Remote Similarity 0.6066 NPC314103
Remote Similarity 0.6066 NPC234767
Remote Similarity 0.6047 NPC322892
Remote Similarity 0.6047 NPC18224
Remote Similarity 0.6047 NPC286695

Drug Structure

External Identifiers

TTD   DIB014165
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56841091
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  171.14
ALogP  -0.1282
MLogP  2.34
XLogP  3.651
HDA  2
HBD  0
Rotatable Bonds  10
TPSA  40.13
RO5 Violation  0