Drug Information

Drug ID:  NPD3615
Drug Name:  
Molecular Formula:  C19H26NO4
Canonical SMILES:  OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)CC)O3
Standard InCHI:  InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1
Standard InCHIKey:  NVOYVOBDTVTBDX-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3615

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 1.0 NPC245836
High Similarity 1.0 NPC233910
High Similarity 0.9758 NPC69496
High Similarity 0.9194 NPC169485
High Similarity 0.9194 NPC84281
High Similarity 0.9194 NPC291027
High Similarity 0.9194 NPC317474
High Similarity 0.9194 NPC213126
High Similarity 0.9127 NPC474847
Intermediate Similarity 0.806 NPC65310
Intermediate Similarity 0.7746 NPC281104
Intermediate Similarity 0.7708 NPC57976
Intermediate Similarity 0.7612 NPC80150
Intermediate Similarity 0.7578 NPC158854
Intermediate Similarity 0.75 NPC26285
Intermediate Similarity 0.7417 NPC162104
Intermediate Similarity 0.7383 NPC145113
Intermediate Similarity 0.7361 NPC474811
Intermediate Similarity 0.7361 NPC79465
Intermediate Similarity 0.7361 NPC260045
Intermediate Similarity 0.7361 NPC476102
Intermediate Similarity 0.7361 NPC293377
Intermediate Similarity 0.7361 NPC9687
Intermediate Similarity 0.7361 NPC273907
Intermediate Similarity 0.7361 NPC118099
Intermediate Similarity 0.7361 NPC151706
Intermediate Similarity 0.7361 NPC49577
Intermediate Similarity 0.7361 NPC474787
Intermediate Similarity 0.7361 NPC474855
Intermediate Similarity 0.7361 NPC475598
Intermediate Similarity 0.7361 NPC90194
Intermediate Similarity 0.7361 NPC76785
Intermediate Similarity 0.7361 NPC475318
Intermediate Similarity 0.7353 NPC190663
Intermediate Similarity 0.7347 NPC161069
Intermediate Similarity 0.7333 NPC310467
Intermediate Similarity 0.7297 NPC476978
Intermediate Similarity 0.7279 NPC269398
Intermediate Similarity 0.7279 NPC263493
Intermediate Similarity 0.7267 NPC329761
Intermediate Similarity 0.7267 NPC225648
Intermediate Similarity 0.7266 NPC285394
Intermediate Similarity 0.7259 NPC169328
Intermediate Similarity 0.7246 NPC160493
Intermediate Similarity 0.7226 NPC478016
Intermediate Similarity 0.7226 NPC478014
Intermediate Similarity 0.7226 NPC478015
Intermediate Similarity 0.7222 NPC313663
Intermediate Similarity 0.7214 NPC47667
Intermediate Similarity 0.7152 NPC138775
Intermediate Similarity 0.7133 NPC5620
Intermediate Similarity 0.7133 NPC209509
Intermediate Similarity 0.7111 NPC188010
Intermediate Similarity 0.7101 NPC45777
Intermediate Similarity 0.7101 NPC477061
Intermediate Similarity 0.7097 NPC68967
Intermediate Similarity 0.7095 NPC163392
Intermediate Similarity 0.7095 NPC239762
Intermediate Similarity 0.7092 NPC317163
Intermediate Similarity 0.7075 NPC471264
Intermediate Similarity 0.7075 NPC471265
Intermediate Similarity 0.7071 NPC108286
Intermediate Similarity 0.7059 NPC2501
Intermediate Similarity 0.7059 NPC94602
Intermediate Similarity 0.7055 NPC248283
Intermediate Similarity 0.7054 NPC19136
Intermediate Similarity 0.7045 NPC292758
Intermediate Similarity 0.7045 NPC65855
Intermediate Similarity 0.7034 NPC246079
Intermediate Similarity 0.7032 NPC122590
Intermediate Similarity 0.7027 NPC178662
Intermediate Similarity 0.7027 NPC470884
Intermediate Similarity 0.7027 NPC98424
Intermediate Similarity 0.7027 NPC92784
Intermediate Similarity 0.7027 NPC476133
Remote Similarity 0.6993 NPC152850
Remote Similarity 0.6993 NPC71933
Remote Similarity 0.6993 NPC239990
Remote Similarity 0.6993 NPC89923
Remote Similarity 0.6993 NPC105114
Remote Similarity 0.698 NPC307357
Remote Similarity 0.698 NPC268841
Remote Similarity 0.698 NPC46098
Remote Similarity 0.6962 NPC197743
Remote Similarity 0.6962 NPC297145
Remote Similarity 0.6959 NPC127741
Remote Similarity 0.6948 NPC129666
Remote Similarity 0.6947 NPC474111
Remote Similarity 0.6947 NPC329705
Remote Similarity 0.6944 NPC103605
Remote Similarity 0.6944 NPC81092
Remote Similarity 0.6929 NPC322598
Remote Similarity 0.6923 NPC136453
Remote Similarity 0.6901 NPC138798
Remote Similarity 0.689 NPC474858
Remote Similarity 0.6887 NPC251439
Remote Similarity 0.6887 NPC139326
Remote Similarity 0.687 NPC476198
Remote Similarity 0.6867 NPC477462
Remote Similarity 0.6864 NPC329816
Remote Similarity 0.6863 NPC314358
Remote Similarity 0.6859 NPC214239
Remote Similarity 0.685 NPC477767
Remote Similarity 0.6849 NPC157311
Remote Similarity 0.6846 NPC478140
Remote Similarity 0.6842 NPC471516
Remote Similarity 0.6842 NPC52748
Remote Similarity 0.6835 NPC237420
Remote Similarity 0.6831 NPC35996
Remote Similarity 0.6831 NPC474082
Remote Similarity 0.6831 NPC175726
Remote Similarity 0.6831 NPC6975
Remote Similarity 0.6826 NPC475427
Remote Similarity 0.6818 NPC135121
Remote Similarity 0.6818 NPC260194
Remote Similarity 0.6803 NPC8761
Remote Similarity 0.6803 NPC44805
Remote Similarity 0.6803 NPC246913
Remote Similarity 0.6797 NPC316008
Remote Similarity 0.6797 NPC313867
Remote Similarity 0.6784 NPC473562
Remote Similarity 0.6783 NPC307020
Remote Similarity 0.6774 NPC240848
Remote Similarity 0.6774 NPC471820
Remote Similarity 0.6774 NPC471821
Remote Similarity 0.6769 NPC474112
Remote Similarity 0.6769 NPC475978
Remote Similarity 0.6769 NPC474820
Remote Similarity 0.6761 NPC252878
Remote Similarity 0.6759 NPC319766
Remote Similarity 0.6757 NPC287401
Remote Similarity 0.6753 NPC262077
Remote Similarity 0.6753 NPC262216
Remote Similarity 0.6742 NPC67043
Remote Similarity 0.6739 NPC197470
Remote Similarity 0.6739 NPC210531
Remote Similarity 0.6736 NPC4974
Remote Similarity 0.6736 NPC477248
Remote Similarity 0.6736 NPC477249
Remote Similarity 0.6733 NPC68865
Remote Similarity 0.6732 NPC475128
Remote Similarity 0.6732 NPC314388
Remote Similarity 0.6732 NPC315283
Remote Similarity 0.6728 NPC73644
Remote Similarity 0.6727 NPC35345
Remote Similarity 0.6715 NPC87069
Remote Similarity 0.6714 NPC314992
Remote Similarity 0.6713 NPC46427
Remote Similarity 0.6712 NPC469666
Remote Similarity 0.6711 NPC469427
Remote Similarity 0.6711 NPC469426
Remote Similarity 0.6711 NPC477680
Remote Similarity 0.6709 NPC473341
Remote Similarity 0.6707 NPC181138
Remote Similarity 0.6707 NPC298851
Remote Similarity 0.6707 NPC293255
Remote Similarity 0.6707 NPC21752
Remote Similarity 0.6707 NPC210415
Remote Similarity 0.6707 NPC276993
Remote Similarity 0.6707 NPC137627
Remote Similarity 0.6692 NPC214200
Remote Similarity 0.6692 NPC228400
Remote Similarity 0.6692 NPC94487
Remote Similarity 0.6691 NPC269340
Remote Similarity 0.669 NPC79608
Remote Similarity 0.669 NPC476033
Remote Similarity 0.669 NPC202521
Remote Similarity 0.6688 NPC201244
Remote Similarity 0.6688 NPC477217
Remote Similarity 0.6687 NPC475123
Remote Similarity 0.6687 NPC475204
Remote Similarity 0.6667 NPC476194
Remote Similarity 0.6667 NPC471165
Remote Similarity 0.6667 NPC176226
Remote Similarity 0.6667 NPC275839
Remote Similarity 0.6667 NPC271475
Remote Similarity 0.6667 NPC309692
Remote Similarity 0.6667 NPC473541
Remote Similarity 0.6667 NPC105717
Remote Similarity 0.6667 NPC470902
Remote Similarity 0.6646 NPC217801
Remote Similarity 0.6645 NPC476259
Remote Similarity 0.6642 NPC273814
Remote Similarity 0.6628 NPC477159
Remote Similarity 0.6627 NPC476441
Remote Similarity 0.6627 NPC129624
Remote Similarity 0.6623 NPC204546
Remote Similarity 0.6621 NPC244454
Remote Similarity 0.662 NPC476990
Remote Similarity 0.6617 NPC321670
Remote Similarity 0.6617 NPC474307
Remote Similarity 0.6615 NPC12730
Remote Similarity 0.6606 NPC469479
Remote Similarity 0.6606 NPC472106
Remote Similarity 0.6605 NPC153694
Remote Similarity 0.6605 NPC211525
Remote Similarity 0.6599 NPC213969
Remote Similarity 0.6599 NPC165726
Remote Similarity 0.6599 NPC296712
Remote Similarity 0.6597 NPC223351

Drug Structure

External Identifiers

TTD   DNAP001573
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   34875
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  332.19
ALogP  -2.6555
MLogP  3
XLogP  2.728
HDA  4
HBD  1
Rotatable Bonds  9
TPSA  59.06
RO5 Violation  0