Drug Information

Drug ID:  NPD181
Drug Name:  
Molecular Formula:  C10H11NO3
Canonical SMILES:  OC(=O)Cc1ccc(cc1)N=C(O)C
Standard InCHI:  InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
Standard InCHIKey:  MROJXXOCABQVEF-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD181

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 0.8729 NPC205946
Intermediate Similarity 0.8333 NPC317758
Intermediate Similarity 0.8125 NPC287358
Intermediate Similarity 0.8115 NPC474926
Intermediate Similarity 0.7982 NPC12730
Intermediate Similarity 0.7928 NPC178681
Intermediate Similarity 0.7851 NPC150323
Intermediate Similarity 0.7795 NPC314098
Intermediate Similarity 0.7736 NPC78154
Intermediate Similarity 0.7686 NPC229353
Intermediate Similarity 0.7611 NPC471317
Intermediate Similarity 0.7611 NPC164859
Intermediate Similarity 0.7561 NPC130931
Intermediate Similarity 0.7523 NPC476483
Intermediate Similarity 0.75 NPC470550
Intermediate Similarity 0.75 NPC205652
Intermediate Similarity 0.748 NPC314278
Intermediate Similarity 0.7478 NPC476198
Intermediate Similarity 0.7464 NPC315829
Intermediate Similarity 0.7463 NPC472243
Intermediate Similarity 0.7442 NPC314431
Intermediate Similarity 0.7431 NPC323164
Intermediate Similarity 0.7404 NPC285773
Intermediate Similarity 0.7388 NPC181527
Intermediate Similarity 0.7385 NPC316746
Intermediate Similarity 0.7372 NPC323798
Intermediate Similarity 0.7353 NPC472241
Intermediate Similarity 0.7348 NPC253476
Intermediate Similarity 0.7323 NPC226794
Intermediate Similarity 0.7308 NPC477432
Intermediate Similarity 0.729 NPC322387
Intermediate Similarity 0.7287 NPC307437
Intermediate Similarity 0.7287 NPC72473
Intermediate Similarity 0.7287 NPC58827
Intermediate Similarity 0.7266 NPC470343
Intermediate Similarity 0.7266 NPC472244
Intermediate Similarity 0.7266 NPC259678
Intermediate Similarity 0.7265 NPC327481
Intermediate Similarity 0.7248 NPC258627
Intermediate Similarity 0.7238 NPC15839
Intermediate Similarity 0.7236 NPC147957
Intermediate Similarity 0.7231 NPC150863
Intermediate Similarity 0.7222 NPC329064
Intermediate Similarity 0.7212 NPC307456
Intermediate Similarity 0.7206 NPC242933
Intermediate Similarity 0.7194 NPC472242
Intermediate Similarity 0.719 NPC474584
Intermediate Similarity 0.7168 NPC293628
Intermediate Similarity 0.7168 NPC122493
Intermediate Similarity 0.7168 NPC10781
Intermediate Similarity 0.7167 NPC319579
Intermediate Similarity 0.7156 NPC470877
Intermediate Similarity 0.7155 NPC202613
Intermediate Similarity 0.7143 NPC478039
Intermediate Similarity 0.7115 NPC127343
Intermediate Similarity 0.7107 NPC329011
Intermediate Similarity 0.7099 NPC122235
Intermediate Similarity 0.7091 NPC70940
Intermediate Similarity 0.7091 NPC471307
Intermediate Similarity 0.7091 NPC74936
Intermediate Similarity 0.7091 NPC86670
Intermediate Similarity 0.7091 NPC209764
Intermediate Similarity 0.7091 NPC159178
Intermediate Similarity 0.7091 NPC121872
Intermediate Similarity 0.7091 NPC141139
Intermediate Similarity 0.7091 NPC78041
Intermediate Similarity 0.7091 NPC274455
Intermediate Similarity 0.7075 NPC288903
Intermediate Similarity 0.7064 NPC325441
Intermediate Similarity 0.7063 NPC319950
Intermediate Similarity 0.7059 NPC172170
Intermediate Similarity 0.7059 NPC37584
Intermediate Similarity 0.7045 NPC280807
Intermediate Similarity 0.7045 NPC472245
Intermediate Similarity 0.7034 NPC67043
Intermediate Similarity 0.7029 NPC316202
Intermediate Similarity 0.7018 NPC324569
Intermediate Similarity 0.7016 NPC197470
Intermediate Similarity 0.7007 NPC319645
Intermediate Similarity 0.7 NPC314186
Remote Similarity 0.6992 NPC57051
Remote Similarity 0.6957 NPC322598
Remote Similarity 0.6949 NPC38262
Remote Similarity 0.6947 NPC322433
Remote Similarity 0.6944 NPC95965
Remote Similarity 0.6944 NPC294134
Remote Similarity 0.6935 NPC471318
Remote Similarity 0.6929 NPC314287
Remote Similarity 0.6916 NPC44830
Remote Similarity 0.6912 NPC173295
Remote Similarity 0.6906 NPC43477
Remote Similarity 0.6905 NPC169328
Remote Similarity 0.6903 NPC471309
Remote Similarity 0.687 NPC325013
Remote Similarity 0.685 NPC310467
Remote Similarity 0.6797 NPC226143
Remote Similarity 0.6777 NPC76327
Remote Similarity 0.6769 NPC27581
Remote Similarity 0.6757 NPC30445
Remote Similarity 0.6755 NPC189116
Remote Similarity 0.6744 NPC190663
Remote Similarity 0.6744 NPC478016
Remote Similarity 0.6744 NPC478015
Remote Similarity 0.6744 NPC80150
Remote Similarity 0.6744 NPC478014
Remote Similarity 0.6742 NPC4974
Remote Similarity 0.6742 NPC47667
Remote Similarity 0.6738 NPC301702
Remote Similarity 0.6726 NPC317645
Remote Similarity 0.6726 NPC110704
Remote Similarity 0.6726 NPC226438
Remote Similarity 0.672 NPC35850
Remote Similarity 0.672 NPC276949
Remote Similarity 0.6716 NPC259098
Remote Similarity 0.6716 NPC101372
Remote Similarity 0.6716 NPC197680
Remote Similarity 0.6714 NPC315051
Remote Similarity 0.6711 NPC211525
Remote Similarity 0.6711 NPC153694
Remote Similarity 0.6696 NPC172925
Remote Similarity 0.6696 NPC58674
Remote Similarity 0.6696 NPC303045
Remote Similarity 0.6696 NPC161972
Remote Similarity 0.6694 NPC274089
Remote Similarity 0.6694 NPC191215
Remote Similarity 0.6691 NPC316574
Remote Similarity 0.6691 NPC122553
Remote Similarity 0.6691 NPC159722
Remote Similarity 0.669 NPC237649
Remote Similarity 0.669 NPC300596
Remote Similarity 0.6667 NPC97380
Remote Similarity 0.6667 NPC63210
Remote Similarity 0.6667 NPC33742
Remote Similarity 0.6667 NPC243673
Remote Similarity 0.6667 NPC255721
Remote Similarity 0.6667 NPC229242
Remote Similarity 0.6667 NPC148468
Remote Similarity 0.6667 NPC263709
Remote Similarity 0.6667 NPC310403
Remote Similarity 0.6667 NPC470579
Remote Similarity 0.6643 NPC315224
Remote Similarity 0.6641 NPC160493
Remote Similarity 0.6641 NPC142577
Remote Similarity 0.6641 NPC39818
Remote Similarity 0.6639 NPC318154
Remote Similarity 0.6638 NPC25565
Remote Similarity 0.6638 NPC3371
Remote Similarity 0.6637 NPC316108
Remote Similarity 0.6637 NPC172128
Remote Similarity 0.6636 NPC192623
Remote Similarity 0.6623 NPC27904
Remote Similarity 0.6623 NPC322644
Remote Similarity 0.6621 NPC254798
Remote Similarity 0.6619 NPC159589
Remote Similarity 0.6614 NPC188010
Remote Similarity 0.6614 NPC235421
Remote Similarity 0.6613 NPC9336
Remote Similarity 0.661 NPC217621
Remote Similarity 0.6607 NPC111233
Remote Similarity 0.6596 NPC314252
Remote Similarity 0.6596 NPC181526
Remote Similarity 0.6594 NPC322488
Remote Similarity 0.6593 NPC296712
Remote Similarity 0.6591 NPC35996
Remote Similarity 0.6589 NPC314992
Remote Similarity 0.6589 NPC237420
Remote Similarity 0.6587 NPC309808
Remote Similarity 0.6581 NPC473501
Remote Similarity 0.6581 NPC475439
Remote Similarity 0.6581 NPC253423
Remote Similarity 0.6573 NPC478040
Remote Similarity 0.6569 NPC313466
Remote Similarity 0.6562 NPC2265
Remote Similarity 0.6558 NPC278887
Remote Similarity 0.6549 NPC176858
Remote Similarity 0.6549 NPC9822
Remote Similarity 0.6544 NPC478147
Remote Similarity 0.6544 NPC194562
Remote Similarity 0.6538 NPC177684
Remote Similarity 0.6538 NPC291962
Remote Similarity 0.6532 NPC158854
Remote Similarity 0.6525 NPC175852
Remote Similarity 0.6525 NPC210529
Remote Similarity 0.6525 NPC160548
Remote Similarity 0.6518 NPC473031
Remote Similarity 0.6518 NPC471638
Remote Similarity 0.6515 NPC474862
Remote Similarity 0.6514 NPC323103
Remote Similarity 0.65 NPC304873
Remote Similarity 0.65 NPC25458
Remote Similarity 0.6496 NPC261947
Remote Similarity 0.6494 NPC470069
Remote Similarity 0.6494 NPC52059
Remote Similarity 0.6491 NPC62765
Remote Similarity 0.6491 NPC191444
Remote Similarity 0.6489 NPC258531
Remote Similarity 0.6489 NPC112373
Remote Similarity 0.6489 NPC279385
Remote Similarity 0.6489 NPC179605
Remote Similarity 0.6489 NPC161956

Drug Structure

External Identifiers

TTD   DIB010499
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  193.07
ALogP  -0.2767
MLogP  2.12
XLogP  1.858
HDA  4
HBD  2
Rotatable Bonds  6
TPSA  69.89
RO5 Violation  0