Drug Information

Drug ID:  NPD3199
Drug Name:  
Molecular Formula:  C18H35IO2
Canonical SMILES:  CCCCCCCCCC(CCCCCCCC(=O)O)I
Standard InCHI:  InChI=1S/C18H35IO2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
Standard InCHIKey:  QLENVUBDLCZSPR-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3199

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 0.9268 NPC196924
High Similarity 0.9268 NPC307783
High Similarity 0.9268 NPC149184
High Similarity 0.9268 NPC216630
High Similarity 0.9268 NPC171736
High Similarity 0.9268 NPC209970
High Similarity 0.9048 NPC67462
High Similarity 0.8837 NPC74845
High Similarity 0.878 NPC113928
High Similarity 0.878 NPC279026
High Similarity 0.878 NPC301585
High Similarity 0.878 NPC14227
High Similarity 0.878 NPC201844
High Similarity 0.878 NPC261080
High Similarity 0.878 NPC154186
High Similarity 0.878 NPC301696
High Similarity 0.8636 NPC8219
Intermediate Similarity 0.8444 NPC30195
Intermediate Similarity 0.8444 NPC12438
Intermediate Similarity 0.8409 NPC19305
Intermediate Similarity 0.8409 NPC255837
Intermediate Similarity 0.8333 NPC118968
Intermediate Similarity 0.8333 NPC214610
Intermediate Similarity 0.8333 NPC294085
Intermediate Similarity 0.8333 NPC183424
Intermediate Similarity 0.8261 NPC328497
Intermediate Similarity 0.8261 NPC324004
Intermediate Similarity 0.8261 NPC21844
Intermediate Similarity 0.8182 NPC71317
Intermediate Similarity 0.8182 NPC129972
Intermediate Similarity 0.8182 NPC301528
Intermediate Similarity 0.814 NPC161097
Intermediate Similarity 0.814 NPC12156
Intermediate Similarity 0.814 NPC28598
Intermediate Similarity 0.8095 NPC268826
Intermediate Similarity 0.8085 NPC477878
Intermediate Similarity 0.8085 NPC106872
Intermediate Similarity 0.8085 NPC324793
Intermediate Similarity 0.8049 NPC155263
Intermediate Similarity 0.7955 NPC163746
Intermediate Similarity 0.7955 NPC103286
Intermediate Similarity 0.7826 NPC55023
Intermediate Similarity 0.7805 NPC156630
Intermediate Similarity 0.7778 NPC236579
Intermediate Similarity 0.7778 NPC203531
Intermediate Similarity 0.7755 NPC90904
Intermediate Similarity 0.7674 NPC22903
Intermediate Similarity 0.7674 NPC201622
Intermediate Similarity 0.7674 NPC305660
Intermediate Similarity 0.7674 NPC54980
Intermediate Similarity 0.766 NPC314679
Intermediate Similarity 0.7619 NPC134782
Intermediate Similarity 0.7609 NPC317128
Intermediate Similarity 0.7551 NPC304162
Intermediate Similarity 0.7551 NPC26253
Intermediate Similarity 0.75 NPC31551
Intermediate Similarity 0.75 NPC219536
Intermediate Similarity 0.7447 NPC469781
Intermediate Similarity 0.7447 NPC47363
Intermediate Similarity 0.7447 NPC287231
Intermediate Similarity 0.7347 NPC131770
Intermediate Similarity 0.7347 NPC200618
Intermediate Similarity 0.7333 NPC165533
Intermediate Similarity 0.7333 NPC250028
Intermediate Similarity 0.7333 NPC256163
Intermediate Similarity 0.7333 NPC149299
Intermediate Similarity 0.7333 NPC40597
Intermediate Similarity 0.7317 NPC175342
Intermediate Similarity 0.7308 NPC72722
Intermediate Similarity 0.7273 NPC73245
Intermediate Similarity 0.7255 NPC470412
Intermediate Similarity 0.7255 NPC470410
Intermediate Similarity 0.7174 NPC53541
Intermediate Similarity 0.7174 NPC325452
Intermediate Similarity 0.7174 NPC248763
Intermediate Similarity 0.717 NPC53463
Intermediate Similarity 0.717 NPC87564
Intermediate Similarity 0.717 NPC85813
Intermediate Similarity 0.717 NPC87394
Intermediate Similarity 0.717 NPC469937
Intermediate Similarity 0.717 NPC25417
Intermediate Similarity 0.717 NPC154245
Intermediate Similarity 0.717 NPC261831
Intermediate Similarity 0.717 NPC281972
Intermediate Similarity 0.717 NPC88966
Intermediate Similarity 0.717 NPC6095
Intermediate Similarity 0.717 NPC32467
Intermediate Similarity 0.717 NPC320588
Intermediate Similarity 0.717 NPC424
Intermediate Similarity 0.717 NPC23155
Intermediate Similarity 0.717 NPC290563
Intermediate Similarity 0.7111 NPC223249
Intermediate Similarity 0.7111 NPC80234
Intermediate Similarity 0.7045 NPC158179
Intermediate Similarity 0.7021 NPC289686
Intermediate Similarity 0.7 NPC180534
Remote Similarity 0.6981 NPC1813
Remote Similarity 0.6981 NPC294548
Remote Similarity 0.6981 NPC139029
Remote Similarity 0.6981 NPC70387
Remote Similarity 0.6981 NPC321062
Remote Similarity 0.6981 NPC36061
Remote Similarity 0.6939 NPC166287
Remote Similarity 0.6923 NPC100096
Remote Similarity 0.6909 NPC18951
Remote Similarity 0.6909 NPC477201
Remote Similarity 0.6905 NPC18224
Remote Similarity 0.6905 NPC328710
Remote Similarity 0.6875 NPC76051
Remote Similarity 0.6792 NPC92114
Remote Similarity 0.6792 NPC18357
Remote Similarity 0.6792 NPC281245
Remote Similarity 0.6739 NPC3531
Remote Similarity 0.6731 NPC50457
Remote Similarity 0.6731 NPC55678
Remote Similarity 0.6667 NPC109026
Remote Similarity 0.6667 NPC252843
Remote Similarity 0.6667 NPC128996
Remote Similarity 0.6607 NPC187777
Remote Similarity 0.6607 NPC179764
Remote Similarity 0.6604 NPC262968
Remote Similarity 0.6604 NPC287811
Remote Similarity 0.66 NPC145045
Remote Similarity 0.66 NPC105329
Remote Similarity 0.66 NPC52700
Remote Similarity 0.66 NPC63182
Remote Similarity 0.6591 NPC317203
Remote Similarity 0.6585 NPC174368
Remote Similarity 0.6552 NPC106851
Remote Similarity 0.6552 NPC469924
Remote Similarity 0.6552 NPC274927
Remote Similarity 0.6552 NPC470363
Remote Similarity 0.6522 NPC326532
Remote Similarity 0.6491 NPC225929
Remote Similarity 0.6481 NPC310746
Remote Similarity 0.6471 NPC326957
Remote Similarity 0.6471 NPC249754
Remote Similarity 0.6444 NPC80396
Remote Similarity 0.6444 NPC80641
Remote Similarity 0.6444 NPC154642
Remote Similarity 0.6441 NPC243532
Remote Similarity 0.6429 NPC274290
Remote Similarity 0.6429 NPC473863
Remote Similarity 0.6429 NPC54766
Remote Similarity 0.6415 NPC224227
Remote Similarity 0.6415 NPC59051
Remote Similarity 0.64 NPC273545
Remote Similarity 0.6364 NPC57499
Remote Similarity 0.6364 NPC39633
Remote Similarity 0.6364 NPC309606
Remote Similarity 0.6364 NPC139545
Remote Similarity 0.6346 NPC216130
Remote Similarity 0.6333 NPC469923
Remote Similarity 0.6333 NPC201939
Remote Similarity 0.6304 NPC74352
Remote Similarity 0.6279 NPC149101
Remote Similarity 0.6279 NPC76608
Remote Similarity 0.6279 NPC16578
Remote Similarity 0.6279 NPC225318
Remote Similarity 0.6275 NPC308301
Remote Similarity 0.623 NPC235788
Remote Similarity 0.623 NPC474552
Remote Similarity 0.6226 NPC5413
Remote Similarity 0.6226 NPC149821
Remote Similarity 0.6226 NPC476469
Remote Similarity 0.6222 NPC86545
Remote Similarity 0.6222 NPC223374
Remote Similarity 0.6222 NPC196442
Remote Similarity 0.6222 NPC301398
Remote Similarity 0.6182 NPC161366
Remote Similarity 0.6167 NPC174447
Remote Similarity 0.6167 NPC251042
Remote Similarity 0.6167 NPC235242
Remote Similarity 0.6167 NPC122521
Remote Similarity 0.6167 NPC469921
Remote Similarity 0.614 NPC10316
Remote Similarity 0.614 NPC228473
Remote Similarity 0.614 NPC223677
Remote Similarity 0.614 NPC128061
Remote Similarity 0.614 NPC200845
Remote Similarity 0.614 NPC28779
Remote Similarity 0.6136 NPC205141
Remote Similarity 0.6136 NPC185538
Remote Similarity 0.6136 NPC139131
Remote Similarity 0.6136 NPC291158
Remote Similarity 0.6136 NPC181516
Remote Similarity 0.6136 NPC152759
Remote Similarity 0.6136 NPC12231
Remote Similarity 0.6136 NPC272998
Remote Similarity 0.6129 NPC328089
Remote Similarity 0.6129 NPC314103
Remote Similarity 0.6129 NPC68343
Remote Similarity 0.6111 NPC305182
Remote Similarity 0.6111 NPC319110
Remote Similarity 0.6111 NPC329181
Remote Similarity 0.6087 NPC474914
Remote Similarity 0.6087 NPC474392
Remote Similarity 0.6066 NPC174560
Remote Similarity 0.6066 NPC40082
Remote Similarity 0.6066 NPC125312

Drug Structure

External Identifiers

TTD   DIB009888
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   128689
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  410.17
ALogP  -2.816
MLogP  3.11
XLogP  8.472
HDA  2
HBD  1
Rotatable Bonds  19
TPSA  37.3
RO5 Violation  2