Drug Information

Drug ID:  NPD814
Drug Name:  
Molecular Formula:  C12H17NO
Canonical SMILES:  CCOc1ccc2c(c1)NCC2(C)C
Standard InCHI:  InChI=1S/C12H17NO/c1-4-14-9-5-6-10-11(7-9)13-8-12(10,2)3/h5-7,13H,4,8H2,1-3H3
Standard InCHIKey:  ITLRQEKXUKZTPG-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD814

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 0.7989 NPC243626
Intermediate Similarity 0.7989 NPC230313
Intermediate Similarity 0.7853 NPC70172
Intermediate Similarity 0.7816 NPC22476
Intermediate Similarity 0.7764 NPC469428
Intermediate Similarity 0.7753 NPC100863
Intermediate Similarity 0.7733 NPC473007
Intermediate Similarity 0.7674 NPC84478
Intermediate Similarity 0.7657 NPC474059
Intermediate Similarity 0.7602 NPC70092
Intermediate Similarity 0.7571 NPC473004
Intermediate Similarity 0.7557 NPC473008
Intermediate Similarity 0.7554 NPC477161
Intermediate Similarity 0.7515 NPC315498
Intermediate Similarity 0.7515 NPC230942
Intermediate Similarity 0.7458 NPC473569
Intermediate Similarity 0.7433 NPC477160
Intermediate Similarity 0.7433 NPC475133
Intermediate Similarity 0.7425 NPC24954
Intermediate Similarity 0.7405 NPC87714
Intermediate Similarity 0.7363 NPC72211
Intermediate Similarity 0.7348 NPC70259
Intermediate Similarity 0.7318 NPC203628
Intermediate Similarity 0.7312 NPC475147
Intermediate Similarity 0.7293 NPC205934
Intermediate Similarity 0.7293 NPC43787
Intermediate Similarity 0.7283 NPC329747
Intermediate Similarity 0.7283 NPC67904
Intermediate Similarity 0.7251 NPC85482
Intermediate Similarity 0.7248 NPC217277
Intermediate Similarity 0.7234 NPC226914
Intermediate Similarity 0.7219 NPC299582
Intermediate Similarity 0.7207 NPC477186
Intermediate Similarity 0.7203 NPC26524
Intermediate Similarity 0.7166 NPC162484
Intermediate Similarity 0.7158 NPC303214
Intermediate Similarity 0.7158 NPC13880
Intermediate Similarity 0.7151 NPC232600
Intermediate Similarity 0.7151 NPC232727
Intermediate Similarity 0.7128 NPC285558
Intermediate Similarity 0.712 NPC243834
Intermediate Similarity 0.712 NPC70956
Intermediate Similarity 0.7119 NPC176127
Intermediate Similarity 0.7112 NPC475085
Intermediate Similarity 0.7112 NPC475112
Intermediate Similarity 0.7112 NPC291535
Intermediate Similarity 0.7105 NPC475910
Intermediate Similarity 0.7104 NPC131017
Intermediate Similarity 0.7097 NPC127178
Intermediate Similarity 0.709 NPC476106
Intermediate Similarity 0.7089 NPC253429
Intermediate Similarity 0.7072 NPC76748
Intermediate Similarity 0.7062 NPC189661
Intermediate Similarity 0.7059 NPC476044
Intermediate Similarity 0.7059 NPC267423
Intermediate Similarity 0.7047 NPC119722
Intermediate Similarity 0.7041 NPC77777
Intermediate Similarity 0.7037 NPC14339
Intermediate Similarity 0.7033 NPC92111
Intermediate Similarity 0.7029 NPC473432
Intermediate Similarity 0.702 NPC328267
Intermediate Similarity 0.7017 NPC296527
Intermediate Similarity 0.7011 NPC73280
Remote Similarity 0.6995 NPC204970
Remote Similarity 0.6989 NPC285941
Remote Similarity 0.6984 NPC41216
Remote Similarity 0.6982 NPC160931
Remote Similarity 0.6982 NPC37205
Remote Similarity 0.6978 NPC174629
Remote Similarity 0.6977 NPC124433
Remote Similarity 0.6977 NPC293871
Remote Similarity 0.6973 NPC251090
Remote Similarity 0.697 NPC476069
Remote Similarity 0.6961 NPC21425
Remote Similarity 0.6957 NPC204546
Remote Similarity 0.6957 NPC307963
Remote Similarity 0.6954 NPC298486
Remote Similarity 0.6949 NPC72980
Remote Similarity 0.6943 NPC160692
Remote Similarity 0.6943 NPC269449
Remote Similarity 0.6935 NPC161804
Remote Similarity 0.6932 NPC225857
Remote Similarity 0.6928 NPC320242
Remote Similarity 0.6923 NPC469592
Remote Similarity 0.6923 NPC471080
Remote Similarity 0.691 NPC287588
Remote Similarity 0.6904 NPC195636
Remote Similarity 0.6902 NPC79213
Remote Similarity 0.6891 NPC201697
Remote Similarity 0.6889 NPC179704
Remote Similarity 0.6888 NPC470549
Remote Similarity 0.6879 NPC42383
Remote Similarity 0.6872 NPC127996
Remote Similarity 0.6872 NPC316981
Remote Similarity 0.6869 NPC473041
Remote Similarity 0.6862 NPC241263
Remote Similarity 0.6859 NPC470930
Remote Similarity 0.6857 NPC471604
Remote Similarity 0.6856 NPC167860
Remote Similarity 0.6856 NPC123976
Remote Similarity 0.6853 NPC97811
Remote Similarity 0.6853 NPC170114
Remote Similarity 0.6851 NPC249405
Remote Similarity 0.6848 NPC1820
Remote Similarity 0.6845 NPC26872
Remote Similarity 0.6842 NPC473005
Remote Similarity 0.6842 NPC199277
Remote Similarity 0.6842 NPC135887
Remote Similarity 0.6837 NPC473006
Remote Similarity 0.6828 NPC21890
Remote Similarity 0.6826 NPC60538
Remote Similarity 0.6826 NPC207824
Remote Similarity 0.6825 NPC138830
Remote Similarity 0.6825 NPC121772
Remote Similarity 0.6824 NPC78733
Remote Similarity 0.6818 NPC126556
Remote Similarity 0.6798 NPC127082
Remote Similarity 0.6793 NPC5630
Remote Similarity 0.6788 NPC198160
Remote Similarity 0.6788 NPC193777
Remote Similarity 0.6788 NPC130926
Remote Similarity 0.6788 NPC249583
Remote Similarity 0.6786 NPC10732
Remote Similarity 0.6786 NPC48353
Remote Similarity 0.6786 NPC219383
Remote Similarity 0.6786 NPC159815
Remote Similarity 0.6784 NPC469594
Remote Similarity 0.6784 NPC147091
Remote Similarity 0.6782 NPC471652
Remote Similarity 0.6778 NPC190461
Remote Similarity 0.6776 NPC46580
Remote Similarity 0.6774 NPC302001
Remote Similarity 0.6772 NPC208757
Remote Similarity 0.6772 NPC212163
Remote Similarity 0.6769 NPC11464
Remote Similarity 0.6766 NPC128476
Remote Similarity 0.676 NPC287152
Remote Similarity 0.6755 NPC472191
Remote Similarity 0.6755 NPC272706
Remote Similarity 0.6754 NPC52801
Remote Similarity 0.6754 NPC295898
Remote Similarity 0.6749 NPC231924
Remote Similarity 0.6748 NPC323204
Remote Similarity 0.6748 NPC470925
Remote Similarity 0.6746 NPC76213
Remote Similarity 0.6746 NPC277669
Remote Similarity 0.674 NPC98197
Remote Similarity 0.6737 NPC315957
Remote Similarity 0.6737 NPC329793
Remote Similarity 0.6737 NPC11017
Remote Similarity 0.6734 NPC305984
Remote Similarity 0.6731 NPC172403
Remote Similarity 0.6727 NPC294249
Remote Similarity 0.6723 NPC477185
Remote Similarity 0.6722 NPC283810
Remote Similarity 0.6721 NPC276674
Remote Similarity 0.6721 NPC33902
Remote Similarity 0.672 NPC234933
Remote Similarity 0.6718 NPC469589
Remote Similarity 0.6716 NPC477533
Remote Similarity 0.671 NPC250476
Remote Similarity 0.671 NPC136112
Remote Similarity 0.671 NPC141739
Remote Similarity 0.6705 NPC286871
Remote Similarity 0.6705 NPC85651
Remote Similarity 0.6705 NPC176983
Remote Similarity 0.6704 NPC477187
Remote Similarity 0.6704 NPC96890
Remote Similarity 0.6704 NPC283152
Remote Similarity 0.6703 NPC312531
Remote Similarity 0.6703 NPC62069
Remote Similarity 0.6702 NPC295676
Remote Similarity 0.6701 NPC4687
Remote Similarity 0.6701 NPC264176
Remote Similarity 0.67 NPC303658
Remote Similarity 0.6687 NPC264589
Remote Similarity 0.6687 NPC314682
Remote Similarity 0.6686 NPC203784
Remote Similarity 0.6686 NPC170503
Remote Similarity 0.6686 NPC475393
Remote Similarity 0.6686 NPC126519
Remote Similarity 0.6686 NPC13397
Remote Similarity 0.6685 NPC197335
Remote Similarity 0.6683 NPC198503
Remote Similarity 0.6667 NPC477564
Remote Similarity 0.6667 NPC19175
Remote Similarity 0.6667 NPC472103
Remote Similarity 0.6667 NPC247018
Remote Similarity 0.6667 NPC307123
Remote Similarity 0.6667 NPC10730
Remote Similarity 0.6667 NPC94174
Remote Similarity 0.6667 NPC10875
Remote Similarity 0.6667 NPC97870
Remote Similarity 0.6667 NPC115588
Remote Similarity 0.6667 NPC219397
Remote Similarity 0.6667 NPC2295
Remote Similarity 0.6667 NPC94943
Remote Similarity 0.665 NPC82541
Remote Similarity 0.6649 NPC176538
Remote Similarity 0.6649 NPC246140

Drug Structure

External Identifiers

TTD   DIB012814
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   164014
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  191.13
ALogP  0.704
MLogP  2.56
XLogP  2.664
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  21.26
RO5 Violation  0