Drug Information

Drug ID:  NPD2181
Drug Name:  
Molecular Formula:  C16H22O2
Canonical SMILES:  CCCCCCCCC1OC(=O)c2c1cccc2
Standard InCHI:  InChI=1S/C16H22O2/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3
Standard InCHIKey:  MYGRPRSFUHJZPY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2181

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 0.9804 NPC265407
High Similarity 0.9804 NPC83628
High Similarity 0.9714 NPC307651
High Similarity 0.9314 NPC89886
High Similarity 0.9238 NPC10251
High Similarity 0.9238 NPC17417
High Similarity 0.9231 NPC37622
High Similarity 0.9231 NPC30594
High Similarity 0.9159 NPC270699
High Similarity 0.9159 NPC82899
High Similarity 0.9151 NPC196246
High Similarity 0.9151 NPC214067
High Similarity 0.9151 NPC251854
High Similarity 0.9151 NPC93084
High Similarity 0.9143 NPC56493
High Similarity 0.9065 NPC474157
High Similarity 0.9065 NPC1082
High Similarity 0.9065 NPC305912
High Similarity 0.9057 NPC469636
High Similarity 0.9048 NPC119271
High Similarity 0.9029 NPC45613
High Similarity 0.9 NPC149691
High Similarity 0.8972 NPC174099
High Similarity 0.8942 NPC301943
High Similarity 0.8942 NPC474365
High Similarity 0.8922 NPC78701
High Similarity 0.8922 NPC35448
High Similarity 0.8899 NPC128368
High Similarity 0.8889 NPC210089
High Similarity 0.8857 NPC31786
High Similarity 0.8835 NPC325497
High Similarity 0.8835 NPC146351
High Similarity 0.8824 NPC276775
High Similarity 0.8824 NPC249912
High Similarity 0.8824 NPC92754
High Similarity 0.8818 NPC153053
High Similarity 0.8807 NPC321852
High Similarity 0.8774 NPC209632
High Similarity 0.8739 NPC210092
High Similarity 0.8738 NPC225060
High Similarity 0.8727 NPC272524
High Similarity 0.8716 NPC260818
High Similarity 0.8704 NPC474364
High Similarity 0.8679 NPC114594
High Similarity 0.8649 NPC477411
High Similarity 0.8649 NPC308744
High Similarity 0.8627 NPC130398
High Similarity 0.8585 NPC60679
High Similarity 0.8571 NPC42211
High Similarity 0.8571 NPC474685
High Similarity 0.8571 NPC70624
High Similarity 0.8559 NPC246166
High Similarity 0.8545 NPC167504
High Similarity 0.8545 NPC476003
High Similarity 0.8534 NPC50872
High Similarity 0.8532 NPC99846
High Similarity 0.8532 NPC269023
High Similarity 0.8532 NPC85493
Intermediate Similarity 0.8496 NPC226093
Intermediate Similarity 0.8482 NPC237366
Intermediate Similarity 0.8476 NPC118343
Intermediate Similarity 0.8468 NPC79496
Intermediate Similarity 0.8448 NPC473243
Intermediate Similarity 0.8426 NPC269457
Intermediate Similarity 0.8393 NPC474176
Intermediate Similarity 0.8393 NPC161611
Intermediate Similarity 0.8333 NPC476599
Intermediate Similarity 0.8333 NPC100353
Intermediate Similarity 0.8319 NPC196075
Intermediate Similarity 0.8319 NPC474363
Intermediate Similarity 0.8318 NPC188895
Intermediate Similarity 0.8302 NPC203925
Intermediate Similarity 0.8246 NPC306740
Intermediate Similarity 0.8246 NPC474095
Intermediate Similarity 0.8246 NPC228936
Intermediate Similarity 0.8224 NPC473325
Intermediate Similarity 0.8208 NPC229242
Intermediate Similarity 0.8182 NPC121272
Intermediate Similarity 0.8145 NPC470278
Intermediate Similarity 0.8142 NPC474314
Intermediate Similarity 0.8142 NPC158282
Intermediate Similarity 0.8142 NPC212415
Intermediate Similarity 0.8137 NPC173443
Intermediate Similarity 0.8115 NPC169913
Intermediate Similarity 0.8115 NPC51292
Intermediate Similarity 0.8113 NPC270654
Intermediate Similarity 0.8099 NPC295664
Intermediate Similarity 0.8083 NPC223351
Intermediate Similarity 0.8083 NPC472703
Intermediate Similarity 0.808 NPC7012
Intermediate Similarity 0.8073 NPC234305
Intermediate Similarity 0.807 NPC13784
Intermediate Similarity 0.8067 NPC144547
Intermediate Similarity 0.8065 NPC147561
Intermediate Similarity 0.8053 NPC243355
Intermediate Similarity 0.8051 NPC204784
Intermediate Similarity 0.8039 NPC304760
Intermediate Similarity 0.8033 NPC275576
Intermediate Similarity 0.8017 NPC135730
Intermediate Similarity 0.8017 NPC472704
Intermediate Similarity 0.7983 NPC988
Intermediate Similarity 0.7983 NPC289432
Intermediate Similarity 0.7983 NPC77000
Intermediate Similarity 0.7983 NPC232958
Intermediate Similarity 0.7983 NPC238861
Intermediate Similarity 0.7967 NPC470753
Intermediate Similarity 0.7967 NPC473220
Intermediate Similarity 0.7967 NPC472706
Intermediate Similarity 0.7961 NPC220893
Intermediate Similarity 0.7949 NPC190298
Intermediate Similarity 0.7946 NPC470391
Intermediate Similarity 0.7941 NPC89377
Intermediate Similarity 0.7931 NPC470764
Intermediate Similarity 0.792 NPC42234
Intermediate Similarity 0.792 NPC272946
Intermediate Similarity 0.792 NPC475508
Intermediate Similarity 0.7909 NPC255676
Intermediate Similarity 0.7905 NPC77273
Intermediate Similarity 0.7903 NPC472707
Intermediate Similarity 0.789 NPC282895
Intermediate Similarity 0.7886 NPC470765
Intermediate Similarity 0.7881 NPC469574
Intermediate Similarity 0.7881 NPC228318
Intermediate Similarity 0.7869 NPC228739
Intermediate Similarity 0.7869 NPC471466
Intermediate Similarity 0.7857 NPC72915
Intermediate Similarity 0.7851 NPC26285
Intermediate Similarity 0.7843 NPC318107
Intermediate Similarity 0.7818 NPC25458
Intermediate Similarity 0.7818 NPC284477
Intermediate Similarity 0.7818 NPC304873
Intermediate Similarity 0.7812 NPC329913
Intermediate Similarity 0.7812 NPC203486
Intermediate Similarity 0.7812 NPC474608
Intermediate Similarity 0.781 NPC119631
Intermediate Similarity 0.7807 NPC273837
Intermediate Similarity 0.7798 NPC217621
Intermediate Similarity 0.7798 NPC472318
Intermediate Similarity 0.7798 NPC98911
Intermediate Similarity 0.7795 NPC477360
Intermediate Similarity 0.7795 NPC472394
Intermediate Similarity 0.7795 NPC238370
Intermediate Similarity 0.7788 NPC211439
Intermediate Similarity 0.7788 NPC249811
Intermediate Similarity 0.7778 NPC82712
Intermediate Similarity 0.7778 NPC473247
Intermediate Similarity 0.7769 NPC475373
Intermediate Similarity 0.7752 NPC291638
Intermediate Similarity 0.7752 NPC472577
Intermediate Similarity 0.7752 NPC311339
Intermediate Similarity 0.7752 NPC17877
Intermediate Similarity 0.7752 NPC473216
Intermediate Similarity 0.7752 NPC473399
Intermediate Similarity 0.7752 NPC195647
Intermediate Similarity 0.7752 NPC66761
Intermediate Similarity 0.7745 NPC58616
Intermediate Similarity 0.7745 NPC294134
Intermediate Similarity 0.7742 NPC49938
Intermediate Similarity 0.7734 NPC477364
Intermediate Similarity 0.7734 NPC472656
Intermediate Similarity 0.7731 NPC45794
Intermediate Similarity 0.7724 NPC51079
Intermediate Similarity 0.7717 NPC183348
Intermediate Similarity 0.7717 NPC282230
Intermediate Similarity 0.7714 NPC240108
Intermediate Similarity 0.7714 NPC213156
Intermediate Similarity 0.7714 NPC84288
Intermediate Similarity 0.7699 NPC472315
Intermediate Similarity 0.7699 NPC474376
Intermediate Similarity 0.7699 NPC475203
Intermediate Similarity 0.7699 NPC472316
Intermediate Similarity 0.768 NPC110211
Intermediate Similarity 0.768 NPC204579
Intermediate Similarity 0.7679 NPC85977
Intermediate Similarity 0.7674 NPC48929
Intermediate Similarity 0.7674 NPC126516
Intermediate Similarity 0.7674 NPC477368
Intermediate Similarity 0.7674 NPC324898
Intermediate Similarity 0.7674 NPC298547
Intermediate Similarity 0.7674 NPC477359
Intermediate Similarity 0.7674 NPC134937
Intermediate Similarity 0.7672 NPC66208
Intermediate Similarity 0.7667 NPC293424
Intermediate Similarity 0.7664 NPC23453
Intermediate Similarity 0.7664 NPC261181
Intermediate Similarity 0.7661 NPC470163
Intermediate Similarity 0.7661 NPC470162
Intermediate Similarity 0.7656 NPC470977
Intermediate Similarity 0.7656 NPC15083
Intermediate Similarity 0.7656 NPC470976
Intermediate Similarity 0.7656 NPC475569
Intermediate Similarity 0.7656 NPC196979
Intermediate Similarity 0.7656 NPC233692
Intermediate Similarity 0.7656 NPC239358
Intermediate Similarity 0.7656 NPC233860
Intermediate Similarity 0.7652 NPC475400
Intermediate Similarity 0.7652 NPC183270
Intermediate Similarity 0.7652 NPC477904
Intermediate Similarity 0.7642 NPC46634
Intermediate Similarity 0.7642 NPC474283

Drug Structure

External Identifiers

TTD   DIB016813
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   192287
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.16
ALogP  -2.1062
MLogP  3
XLogP  6.487
HDA  2
HBD  0
Rotatable Bonds  8
TPSA  26.3
RO5 Violation  1