Drug Information

Drug ID:  NPD182
Drug Name:  
Molecular Formula:  C10H11NO4
Canonical SMILES:  OC(=O)c1ccc(c(c1)C)[C@@H](C(=O)O)N
Standard InCHI:  InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
Standard InCHIKey:  SGIKDIUCJAUSRD-QMMMGPOBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD182

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 0.8 NPC318327
Intermediate Similarity 0.7971 NPC13696
Intermediate Similarity 0.7951 NPC66208
Intermediate Similarity 0.7949 NPC304873
Intermediate Similarity 0.7931 NPC217621
Intermediate Similarity 0.7845 NPC229242
Intermediate Similarity 0.7797 NPC25458
Intermediate Similarity 0.776 NPC186933
Intermediate Similarity 0.7759 NPC253423
Intermediate Similarity 0.775 NPC105899
Intermediate Similarity 0.7731 NPC255676
Intermediate Similarity 0.7672 NPC61944
Intermediate Similarity 0.7647 NPC284477
Intermediate Similarity 0.7638 NPC158157
Intermediate Similarity 0.7623 NPC249811
Intermediate Similarity 0.7619 NPC476357
Intermediate Similarity 0.7607 NPC10781
Intermediate Similarity 0.7607 NPC293628
Intermediate Similarity 0.7607 NPC324569
Intermediate Similarity 0.7607 NPC122493
Intermediate Similarity 0.7581 NPC474057
Intermediate Similarity 0.7563 NPC282895
Intermediate Similarity 0.75 NPC106551
Intermediate Similarity 0.75 NPC188867
Intermediate Similarity 0.75 NPC281686
Intermediate Similarity 0.7479 NPC228435
Intermediate Similarity 0.7424 NPC167323
Intermediate Similarity 0.7424 NPC269923
Intermediate Similarity 0.7419 NPC85493
Intermediate Similarity 0.7385 NPC229353
Intermediate Similarity 0.7328 NPC239697
Intermediate Similarity 0.7317 NPC67043
Intermediate Similarity 0.7317 NPC476198
Intermediate Similarity 0.7313 NPC85511
Intermediate Similarity 0.7302 NPC260818
Intermediate Similarity 0.7295 NPC164859
Intermediate Similarity 0.7293 NPC27581
Intermediate Similarity 0.7279 NPC307437
Intermediate Similarity 0.7279 NPC58827
Intermediate Similarity 0.7279 NPC72473
Intermediate Similarity 0.7273 NPC150323
Intermediate Similarity 0.7273 NPC43477
Intermediate Similarity 0.7273 NPC130931
Intermediate Similarity 0.7266 NPC196673
Intermediate Similarity 0.7258 NPC37914
Intermediate Similarity 0.7252 NPC142638
Intermediate Similarity 0.7252 NPC317784
Intermediate Similarity 0.7244 NPC321852
Intermediate Similarity 0.7241 NPC62765
Intermediate Similarity 0.723 NPC241392
Intermediate Similarity 0.7218 NPC326079
Intermediate Similarity 0.7214 NPC253476
Intermediate Similarity 0.7209 NPC306740
Intermediate Similarity 0.7209 NPC274839
Intermediate Similarity 0.7203 NPC238108
Intermediate Similarity 0.7197 NPC319950
Intermediate Similarity 0.719 NPC12730
Intermediate Similarity 0.719 NPC203925
Intermediate Similarity 0.7165 NPC475002
Intermediate Similarity 0.7165 NPC95126
Intermediate Similarity 0.7154 NPC329556
Intermediate Similarity 0.7153 NPC476353
Intermediate Similarity 0.7133 NPC238412
Intermediate Similarity 0.7132 NPC205946
Intermediate Similarity 0.7132 NPC153053
Intermediate Similarity 0.7101 NPC51448
Intermediate Similarity 0.7101 NPC16031
Intermediate Similarity 0.7101 NPC115797
Intermediate Similarity 0.7101 NPC161593
Intermediate Similarity 0.7101 NPC145888
Intermediate Similarity 0.7097 NPC31786
Intermediate Similarity 0.7097 NPC329282
Intermediate Similarity 0.7073 NPC318154
Intermediate Similarity 0.7069 NPC329064
Intermediate Similarity 0.7068 NPC472708
Intermediate Similarity 0.7059 NPC228739
Intermediate Similarity 0.7059 NPC291070
Intermediate Similarity 0.7059 NPC275145
Intermediate Similarity 0.7059 NPC246757
Intermediate Similarity 0.7054 NPC474584
Intermediate Similarity 0.704 NPC172483
Intermediate Similarity 0.7037 NPC142577
Intermediate Similarity 0.7031 NPC210089
Intermediate Similarity 0.7031 NPC133308
Intermediate Similarity 0.7027 NPC259678
Intermediate Similarity 0.7021 NPC88667
Intermediate Similarity 0.7016 NPC247976
Intermediate Similarity 0.7007 NPC236189
Intermediate Similarity 0.7 NPC172925
Intermediate Similarity 0.7 NPC471721
Intermediate Similarity 0.7 NPC314098
Remote Similarity 0.6992 NPC469481
Remote Similarity 0.6992 NPC70624
Remote Similarity 0.6985 NPC223351
Remote Similarity 0.6984 NPC119271
Remote Similarity 0.6984 NPC100767
Remote Similarity 0.6984 NPC327481
Remote Similarity 0.6977 NPC329011
Remote Similarity 0.6977 NPC292834
Remote Similarity 0.697 NPC212891
Remote Similarity 0.6967 NPC108606
Remote Similarity 0.6967 NPC164514
Remote Similarity 0.6967 NPC290515
Remote Similarity 0.6967 NPC303611
Remote Similarity 0.6967 NPC226096
Remote Similarity 0.6963 NPC165197
Remote Similarity 0.6963 NPC472981
Remote Similarity 0.696 NPC472221
Remote Similarity 0.696 NPC472222
Remote Similarity 0.6949 NPC70940
Remote Similarity 0.6949 NPC86670
Remote Similarity 0.6949 NPC274455
Remote Similarity 0.6947 NPC93181
Remote Similarity 0.6935 NPC188895
Remote Similarity 0.6934 NPC285394
Remote Similarity 0.6934 NPC226794
Remote Similarity 0.6929 NPC56493
Remote Similarity 0.6929 NPC325651
Remote Similarity 0.6929 NPC211439
Remote Similarity 0.6923 NPC93287
Remote Similarity 0.6923 NPC272524
Remote Similarity 0.6917 NPC261181
Remote Similarity 0.6917 NPC160199
Remote Similarity 0.6917 NPC228318
Remote Similarity 0.6913 NPC17760
Remote Similarity 0.6912 NPC25168
Remote Similarity 0.6906 NPC321561
Remote Similarity 0.6905 NPC209632
Remote Similarity 0.6899 NPC167504
Remote Similarity 0.6899 NPC319579
Remote Similarity 0.6897 NPC318107
Remote Similarity 0.6897 NPC181527
Remote Similarity 0.6894 NPC197470
Remote Similarity 0.6894 NPC160179
Remote Similarity 0.6889 NPC133302
Remote Similarity 0.6889 NPC80150
Remote Similarity 0.6889 NPC190663
Remote Similarity 0.6884 NPC4974
Remote Similarity 0.688 NPC274443
Remote Similarity 0.6875 NPC17417
Remote Similarity 0.6875 NPC10251
Remote Similarity 0.6875 NPC83628
Remote Similarity 0.6875 NPC265407
Remote Similarity 0.687 NPC211421
Remote Similarity 0.687 NPC307651
Remote Similarity 0.6866 NPC328694
Remote Similarity 0.6861 NPC307174
Remote Similarity 0.6861 NPC297193
Remote Similarity 0.686 NPC130398
Remote Similarity 0.6857 NPC296712
Remote Similarity 0.685 NPC37622
Remote Similarity 0.685 NPC83409
Remote Similarity 0.685 NPC30594
Remote Similarity 0.685 NPC185763
Remote Similarity 0.6846 NPC79496
Remote Similarity 0.6846 NPC270699
Remote Similarity 0.6846 NPC82899
Remote Similarity 0.6838 NPC56634
Remote Similarity 0.6838 NPC322387
Remote Similarity 0.6835 NPC314278
Remote Similarity 0.6831 NPC31539
Remote Similarity 0.6829 NPC322598
Remote Similarity 0.6825 NPC114594
Remote Similarity 0.6822 NPC196246
Remote Similarity 0.6822 NPC174099
Remote Similarity 0.6822 NPC214067
Remote Similarity 0.6822 NPC93084
Remote Similarity 0.6822 NPC251854
Remote Similarity 0.6818 NPC221275
Remote Similarity 0.6815 NPC204784
Remote Similarity 0.6809 NPC478147
Remote Similarity 0.68 NPC222390
Remote Similarity 0.68 NPC244427
Remote Similarity 0.68 NPC45613
Remote Similarity 0.6797 NPC112903
Remote Similarity 0.6791 NPC125252
Remote Similarity 0.6788 NPC18785
Remote Similarity 0.6788 NPC160493
Remote Similarity 0.6786 NPC305717
Remote Similarity 0.6772 NPC134120
Remote Similarity 0.6772 NPC189116
Remote Similarity 0.6769 NPC1082
Remote Similarity 0.6769 NPC305912
Remote Similarity 0.6763 NPC295664
Remote Similarity 0.6763 NPC142956
Remote Similarity 0.6763 NPC117794
Remote Similarity 0.675 NPC110704
Remote Similarity 0.6748 NPC92754
Remote Similarity 0.6748 NPC276775
Remote Similarity 0.6748 NPC249912
Remote Similarity 0.6746 NPC60679
Remote Similarity 0.6746 NPC89886
Remote Similarity 0.6744 NPC269023
Remote Similarity 0.6744 NPC99846
Remote Similarity 0.6742 NPC237366
Remote Similarity 0.6741 NPC161943
Remote Similarity 0.6741 NPC474890
Remote Similarity 0.6741 NPC273282
Remote Similarity 0.6739 NPC282577
Remote Similarity 0.6739 NPC472703

Drug Structure

External Identifiers

TTD   DIB009989
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5311261
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  209.07
ALogP  -0.7446
MLogP  2.01
XLogP  -1.412
HDA  5
HBD  3
Rotatable Bonds  7
TPSA  100.62
RO5 Violation  0