Drug Information

Drug ID:  NPD9495
Drug Name:  Mandelic Acid
Molecular Formula:  C8H8O3
Canonical SMILES:  OC(c1ccccc1)C(=O)O
Standard InCHI:  InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
Standard InCHIKey:  IWYDHOAUDWTVEP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9495

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 NPC160548
High Similarity 1.0 NPC210529
High Similarity 1.0 NPC175852
High Similarity 0.9579 NPC160382
High Similarity 0.9341 NPC317645
High Similarity 0.8824 NPC326187
High Similarity 0.8515 NPC249067
Intermediate Similarity 0.8478 NPC95965
Intermediate Similarity 0.8476 NPC158282
Intermediate Similarity 0.8462 NPC285773
Intermediate Similarity 0.8396 NPC48525
Intermediate Similarity 0.8252 NPC13495
Intermediate Similarity 0.8242 NPC117180
Intermediate Similarity 0.8229 NPC62765
Intermediate Similarity 0.8218 NPC52472
Intermediate Similarity 0.82 NPC229242
Intermediate Similarity 0.8152 NPC103326
Intermediate Similarity 0.8152 NPC87299
Intermediate Similarity 0.8152 NPC329319
Intermediate Similarity 0.8152 NPC99394
Intermediate Similarity 0.8144 NPC110704
Intermediate Similarity 0.8137 NPC25458
Intermediate Similarity 0.8132 NPC127343
Intermediate Similarity 0.8131 NPC474314
Intermediate Similarity 0.8119 NPC245561
Intermediate Similarity 0.8119 NPC217621
Intermediate Similarity 0.8108 NPC104514
Intermediate Similarity 0.8108 NPC63126
Intermediate Similarity 0.8105 NPC322387
Intermediate Similarity 0.81 NPC253423
Intermediate Similarity 0.81 NPC289201
Intermediate Similarity 0.8085 NPC294134
Intermediate Similarity 0.8065 NPC288903
Intermediate Similarity 0.8058 NPC91820
Intermediate Similarity 0.8058 NPC13426
Intermediate Similarity 0.8058 NPC82426
Intermediate Similarity 0.8039 NPC469481
Intermediate Similarity 0.8037 NPC476003
Intermediate Similarity 0.8021 NPC329064
Intermediate Similarity 0.8 NPC210531
Intermediate Similarity 0.8 NPC61944
Intermediate Similarity 0.7982 NPC172525
Intermediate Similarity 0.7982 NPC474363
Intermediate Similarity 0.7981 NPC242913
Intermediate Similarity 0.7981 NPC280616
Intermediate Similarity 0.7981 NPC171831
Intermediate Similarity 0.7979 NPC304538
Intermediate Similarity 0.7961 NPC304873
Intermediate Similarity 0.7961 NPC284477
Intermediate Similarity 0.7925 NPC211439
Intermediate Similarity 0.7905 NPC472919
Intermediate Similarity 0.7905 NPC321670
Intermediate Similarity 0.79 NPC206764
Intermediate Similarity 0.789 NPC272524
Intermediate Similarity 0.7885 NPC255676
Intermediate Similarity 0.7876 NPC472708
Intermediate Similarity 0.7872 NPC44830
Intermediate Similarity 0.7864 NPC282895
Intermediate Similarity 0.7857 NPC70940
Intermediate Similarity 0.7857 NPC86670
Intermediate Similarity 0.7857 NPC274455
Intermediate Similarity 0.785 NPC31274
Intermediate Similarity 0.7845 NPC471466
Intermediate Similarity 0.7835 NPC304760
Intermediate Similarity 0.783 NPC136962
Intermediate Similarity 0.783 NPC37115
Intermediate Similarity 0.783 NPC317592
Intermediate Similarity 0.7818 NPC87069
Intermediate Similarity 0.7812 NPC318107
Intermediate Similarity 0.7802 NPC66655
Intermediate Similarity 0.7798 NPC212718
Intermediate Similarity 0.7768 NPC212891
Intermediate Similarity 0.7767 NPC280869
Intermediate Similarity 0.7767 NPC228435
Intermediate Similarity 0.7757 NPC156648
Intermediate Similarity 0.7755 NPC9822
Intermediate Similarity 0.7748 NPC221870
Intermediate Similarity 0.7745 NPC92754
Intermediate Similarity 0.7745 NPC276775
Intermediate Similarity 0.7745 NPC249912
Intermediate Similarity 0.7736 NPC105899
Intermediate Similarity 0.7732 NPC89377
Intermediate Similarity 0.7723 NPC130398
Intermediate Similarity 0.7712 NPC65310
Intermediate Similarity 0.7706 NPC222084
Intermediate Similarity 0.7706 NPC260818
Intermediate Similarity 0.7692 NPC42211
Intermediate Similarity 0.7685 NPC281604
Intermediate Similarity 0.7685 NPC85493
Intermediate Similarity 0.7685 NPC317305
Intermediate Similarity 0.7684 NPC172984
Intermediate Similarity 0.767 NPC78701
Intermediate Similarity 0.767 NPC329387
Intermediate Similarity 0.767 NPC260000
Intermediate Similarity 0.767 NPC35448
Intermediate Similarity 0.767 NPC317280
Intermediate Similarity 0.767 NPC225060
Intermediate Similarity 0.7664 NPC474376
Intermediate Similarity 0.7664 NPC472315
Intermediate Similarity 0.7664 NPC472316
Intermediate Similarity 0.7664 NPC475203
Intermediate Similarity 0.7658 NPC148969
Intermediate Similarity 0.7642 NPC19136
Intermediate Similarity 0.7636 NPC321852
Intermediate Similarity 0.7627 NPC57607
Intermediate Similarity 0.7624 NPC261181
Intermediate Similarity 0.7615 NPC234639
Intermediate Similarity 0.76 NPC187725
Intermediate Similarity 0.76 NPC141607
Intermediate Similarity 0.7596 NPC146351
Intermediate Similarity 0.7596 NPC118343
Intermediate Similarity 0.7593 NPC249811
Intermediate Similarity 0.7593 NPC277788
Intermediate Similarity 0.7589 NPC306740
Intermediate Similarity 0.7589 NPC474685
Intermediate Similarity 0.7579 NPC323103
Intermediate Similarity 0.7576 NPC1793
Intermediate Similarity 0.7576 NPC220893
Intermediate Similarity 0.7573 NPC270654
Intermediate Similarity 0.7553 NPC121800
Intermediate Similarity 0.7551 NPC211237
Intermediate Similarity 0.7549 NPC172925
Intermediate Similarity 0.7547 NPC301943
Intermediate Similarity 0.7547 NPC474365
Intermediate Similarity 0.7545 NPC252544
Intermediate Similarity 0.7545 NPC321252
Intermediate Similarity 0.7526 NPC58616
Intermediate Similarity 0.7524 NPC70624
Intermediate Similarity 0.7523 NPC469636
Intermediate Similarity 0.7523 NPC474364
Intermediate Similarity 0.7523 NPC83628
Intermediate Similarity 0.7523 NPC265407
Intermediate Similarity 0.7523 NPC318327
Intermediate Similarity 0.7522 NPC4665
Intermediate Similarity 0.75 NPC237366
Intermediate Similarity 0.75 NPC270507
Intermediate Similarity 0.75 NPC153053
Intermediate Similarity 0.75 NPC11824
Intermediate Similarity 0.7477 NPC234376
Intermediate Similarity 0.7477 NPC177576
Intermediate Similarity 0.7477 NPC114682
Intermediate Similarity 0.7477 NPC471188
Intermediate Similarity 0.7474 NPC133050
Intermediate Similarity 0.7473 NPC108218
Intermediate Similarity 0.7458 NPC469927
Intermediate Similarity 0.7456 NPC128249
Intermediate Similarity 0.7453 NPC188895
Intermediate Similarity 0.7451 NPC325292
Intermediate Similarity 0.7451 NPC34243
Intermediate Similarity 0.7451 NPC138117
Intermediate Similarity 0.7449 NPC93843
Intermediate Similarity 0.7447 NPC170484
Intermediate Similarity 0.7438 NPC472707
Intermediate Similarity 0.7434 NPC469509
Intermediate Similarity 0.7431 NPC20485
Intermediate Similarity 0.7429 NPC203925
Intermediate Similarity 0.7429 NPC325497
Intermediate Similarity 0.7426 NPC300017
Intermediate Similarity 0.7426 NPC472319
Intermediate Similarity 0.7411 NPC17693
Intermediate Similarity 0.7411 NPC265002
Intermediate Similarity 0.7411 NPC161611
Intermediate Similarity 0.7407 NPC269457
Intermediate Similarity 0.74 NPC173443
Intermediate Similarity 0.7396 NPC283012
Intermediate Similarity 0.7396 NPC103387
Intermediate Similarity 0.7396 NPC475199
Intermediate Similarity 0.7387 NPC95126
Intermediate Similarity 0.7387 NPC21162
Intermediate Similarity 0.7387 NPC474157
Intermediate Similarity 0.7387 NPC475002
Intermediate Similarity 0.7383 NPC60679
Intermediate Similarity 0.7383 NPC89886
Intermediate Similarity 0.7383 NPC291426
Intermediate Similarity 0.7377 NPC301857
Intermediate Similarity 0.7373 NPC322332
Intermediate Similarity 0.7364 NPC475282
Intermediate Similarity 0.735 NPC470585
Intermediate Similarity 0.735 NPC234337
Intermediate Similarity 0.735 NPC133389
Intermediate Similarity 0.735 NPC183339
Intermediate Similarity 0.7347 NPC99482
Intermediate Similarity 0.7345 NPC308744
Intermediate Similarity 0.7345 NPC109241
Intermediate Similarity 0.7345 NPC196673
Intermediate Similarity 0.7339 NPC119271
Intermediate Similarity 0.7339 NPC184658
Intermediate Similarity 0.7339 NPC187913
Intermediate Similarity 0.7339 NPC1065
Intermediate Similarity 0.7328 NPC311091
Intermediate Similarity 0.7328 NPC471033
Intermediate Similarity 0.7321 NPC185840
Intermediate Similarity 0.7321 NPC66208
Intermediate Similarity 0.7315 NPC31786
Intermediate Similarity 0.7315 NPC261573
Intermediate Similarity 0.7315 NPC8931
Intermediate Similarity 0.7315 NPC114594
Intermediate Similarity 0.7315 NPC324786
Intermediate Similarity 0.7315 NPC120693
Intermediate Similarity 0.7311 NPC223351

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  152.05
ALogP  -0.8572
MLogP  2.01
XLogP  1.894
HDA  3
HBD  2
Rotatable Bonds  4
TPSA  57.53
RO5 Violation  0