Drug Information

Drug ID:  NPD9491
Drug Name:  Phenylacetic Acid; L-ornithine phenylacetate (injectable, acute hepatic encephalopathy), Ocera
Molecular Formula:  C8H8O2
Canonical SMILES:  OC(=O)Cc1ccccc1
Standard InCHI:  InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Standard InCHIKey:  WLJVXDMOQOGPHL-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9491

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 NPC285773
High Similarity 0.961 NPC127343
High Similarity 0.9506 NPC322387
High Similarity 0.939 NPC329064
High Similarity 0.9259 NPC95965
High Similarity 0.925 NPC44830
High Similarity 0.925 NPC288903
High Similarity 0.9167 NPC274455
High Similarity 0.9167 NPC86670
High Similarity 0.9167 NPC70940
High Similarity 0.9024 NPC294134
High Similarity 0.8837 NPC317645
High Similarity 0.8837 NPC110704
High Similarity 0.875 NPC172925
High Similarity 0.8605 NPC9822
High Similarity 0.8571 NPC155429
High Similarity 0.8506 NPC62765
Intermediate Similarity 0.8462 NPC229242
Intermediate Similarity 0.8462 NPC210529
Intermediate Similarity 0.8462 NPC160548
Intermediate Similarity 0.8462 NPC175852
Intermediate Similarity 0.8434 NPC323103
Intermediate Similarity 0.8415 NPC121800
Intermediate Similarity 0.837 NPC217621
Intermediate Similarity 0.8352 NPC253423
Intermediate Similarity 0.8333 NPC270507
Intermediate Similarity 0.8315 NPC323164
Intermediate Similarity 0.8293 NPC170484
Intermediate Similarity 0.828 NPC52472
Intermediate Similarity 0.8256 NPC318107
Intermediate Similarity 0.8242 NPC261947
Intermediate Similarity 0.8242 NPC61944
Intermediate Similarity 0.8214 NPC103387
Intermediate Similarity 0.8202 NPC86987
Intermediate Similarity 0.8191 NPC25458
Intermediate Similarity 0.8191 NPC304873
Intermediate Similarity 0.8191 NPC284477
Intermediate Similarity 0.8172 NPC245561
Intermediate Similarity 0.8125 NPC108218
Intermediate Similarity 0.8105 NPC329556
Intermediate Similarity 0.8105 NPC13426
Intermediate Similarity 0.8105 NPC160382
Intermediate Similarity 0.8105 NPC255676
Intermediate Similarity 0.8085 NPC282895
Intermediate Similarity 0.8068 NPC477704
Intermediate Similarity 0.8068 NPC477693
Intermediate Similarity 0.8025 NPC189371
Intermediate Similarity 0.8022 NPC261181
Intermediate Similarity 0.8022 NPC34243
Intermediate Similarity 0.8 NPC285679
Intermediate Similarity 0.7979 NPC228435
Intermediate Similarity 0.7957 NPC477767
Intermediate Similarity 0.7957 NPC293628
Intermediate Similarity 0.7957 NPC270654
Intermediate Similarity 0.7957 NPC10781
Intermediate Similarity 0.7957 NPC122493
Intermediate Similarity 0.7957 NPC324569
Intermediate Similarity 0.7938 NPC105899
Intermediate Similarity 0.7938 NPC13495
Intermediate Similarity 0.7935 NPC130398
Intermediate Similarity 0.7901 NPC208075
Intermediate Similarity 0.7889 NPC258627
Intermediate Similarity 0.7889 NPC84288
Intermediate Similarity 0.7875 NPC208302
Intermediate Similarity 0.7875 NPC74458
Intermediate Similarity 0.7872 NPC271475
Intermediate Similarity 0.7857 NPC317592
Intermediate Similarity 0.7816 NPC44546
Intermediate Similarity 0.7802 NPC187725
Intermediate Similarity 0.7802 NPC141607
Intermediate Similarity 0.7789 NPC12730
Intermediate Similarity 0.7789 NPC280869
Intermediate Similarity 0.7778 NPC249811
Intermediate Similarity 0.7778 NPC271437
Intermediate Similarity 0.7778 NPC156648
Intermediate Similarity 0.7766 NPC156021
Intermediate Similarity 0.7766 NPC289201
Intermediate Similarity 0.7766 NPC276775
Intermediate Similarity 0.7766 NPC92754
Intermediate Similarity 0.7766 NPC249912
Intermediate Similarity 0.7753 NPC89377
Intermediate Similarity 0.7738 NPC224544
Intermediate Similarity 0.7708 NPC42211
Intermediate Similarity 0.7708 NPC264728
Intermediate Similarity 0.7708 NPC136810
Intermediate Similarity 0.7708 NPC133809
Intermediate Similarity 0.7708 NPC94487
Intermediate Similarity 0.7708 NPC225079
Intermediate Similarity 0.7708 NPC128248
Intermediate Similarity 0.7708 NPC473325
Intermediate Similarity 0.77 NPC318327
Intermediate Similarity 0.77 NPC85493
Intermediate Similarity 0.7684 NPC260000
Intermediate Similarity 0.7684 NPC78701
Intermediate Similarity 0.7684 NPC35448
Intermediate Similarity 0.7684 NPC225060
Intermediate Similarity 0.7677 NPC94751
Intermediate Similarity 0.7677 NPC37914
Intermediate Similarity 0.7677 NPC142326
Intermediate Similarity 0.7667 NPC325441
Intermediate Similarity 0.7653 NPC329282
Intermediate Similarity 0.7647 NPC300205
Intermediate Similarity 0.7629 NPC474820
Intermediate Similarity 0.7629 NPC475978
Intermediate Similarity 0.7629 NPC222390
Intermediate Similarity 0.7629 NPC320891
Intermediate Similarity 0.7629 NPC244427
Intermediate Similarity 0.7624 NPC234639
Intermediate Similarity 0.7619 NPC245966
Intermediate Similarity 0.7614 NPC267704
Intermediate Similarity 0.7604 NPC203925
Intermediate Similarity 0.7604 NPC325497
Intermediate Similarity 0.7604 NPC146351
Intermediate Similarity 0.7604 NPC118343
Intermediate Similarity 0.759 NPC206800
Intermediate Similarity 0.759 NPC32203
Intermediate Similarity 0.7582 NPC220893
Intermediate Similarity 0.7576 NPC321670
Intermediate Similarity 0.7558 NPC192623
Intermediate Similarity 0.7558 NPC164086
Intermediate Similarity 0.7556 NPC194326
Intermediate Similarity 0.7553 NPC206764
Intermediate Similarity 0.7551 NPC274443
Intermediate Similarity 0.7551 NPC164859
Intermediate Similarity 0.7551 NPC291426
Intermediate Similarity 0.7549 NPC260818
Intermediate Similarity 0.7529 NPC36342
Intermediate Similarity 0.7529 NPC285470
Intermediate Similarity 0.7529 NPC2785
Intermediate Similarity 0.7528 NPC58616
Intermediate Similarity 0.7526 NPC70624
Intermediate Similarity 0.7525 NPC281604
Intermediate Similarity 0.7525 NPC31274
Intermediate Similarity 0.75 NPC120393
Intermediate Similarity 0.7476 NPC321852
Intermediate Similarity 0.7476 NPC158282
Intermediate Similarity 0.7476 NPC66208
Intermediate Similarity 0.7475 NPC19136
Intermediate Similarity 0.7475 NPC269644
Intermediate Similarity 0.7475 NPC324786
Intermediate Similarity 0.7475 NPC249067
Intermediate Similarity 0.7475 NPC114594
Intermediate Similarity 0.7475 NPC31786
Intermediate Similarity 0.7474 NPC469893
Intermediate Similarity 0.7473 NPC304760
Intermediate Similarity 0.7471 NPC133050
Intermediate Similarity 0.7471 NPC117180
Intermediate Similarity 0.7451 NPC326187
Intermediate Similarity 0.7449 NPC188895
Intermediate Similarity 0.7449 NPC45613
Intermediate Similarity 0.7442 NPC272260
Intermediate Similarity 0.7423 NPC7435
Intermediate Similarity 0.7419 NPC476484
Intermediate Similarity 0.7412 NPC66655
Intermediate Similarity 0.7412 NPC9796
Intermediate Similarity 0.7412 NPC298023
Intermediate Similarity 0.7404 NPC17693
Intermediate Similarity 0.74 NPC209632
Intermediate Similarity 0.74 NPC134120
Intermediate Similarity 0.74 NPC172483
Intermediate Similarity 0.74 NPC67043
Intermediate Similarity 0.74 NPC476198
Intermediate Similarity 0.7396 NPC469890
Intermediate Similarity 0.7396 NPC469892
Intermediate Similarity 0.7396 NPC226041
Intermediate Similarity 0.7396 NPC469891
Intermediate Similarity 0.7391 NPC173443
Intermediate Similarity 0.7391 NPC231591
Intermediate Similarity 0.7386 NPC103326
Intermediate Similarity 0.7386 NPC329319
Intermediate Similarity 0.7386 NPC87299
Intermediate Similarity 0.7386 NPC99394
Intermediate Similarity 0.7379 NPC95126
Intermediate Similarity 0.7379 NPC476003
Intermediate Similarity 0.7379 NPC222084
Intermediate Similarity 0.7379 NPC475002
Intermediate Similarity 0.7374 NPC60679
Intermediate Similarity 0.7374 NPC301943
Intermediate Similarity 0.7374 NPC89886
Intermediate Similarity 0.7374 NPC474365
Intermediate Similarity 0.7356 NPC190567
Intermediate Similarity 0.7356 NPC309279
Intermediate Similarity 0.7356 NPC477703
Intermediate Similarity 0.7356 NPC71664
Intermediate Similarity 0.7356 NPC328178
Intermediate Similarity 0.7356 NPC95868
Intermediate Similarity 0.7347 NPC469481
Intermediate Similarity 0.7333 NPC471721
Intermediate Similarity 0.7333 NPC475710
Intermediate Similarity 0.7333 NPC123476
Intermediate Similarity 0.7333 NPC109241
Intermediate Similarity 0.7333 NPC153053
Intermediate Similarity 0.7327 NPC30594
Intermediate Similarity 0.7327 NPC37622
Intermediate Similarity 0.7327 NPC187913
Intermediate Similarity 0.7327 NPC119271
Intermediate Similarity 0.7327 NPC1065
Intermediate Similarity 0.7327 NPC244933
Intermediate Similarity 0.7327 NPC184658
Intermediate Similarity 0.7327 NPC85560

Drug Structure

External Identifiers

TTD   DIB002075; DIB007956
DrugBank   DB09269
ChEMBL   CHEMBL1044
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI   30745
CAS Number  103-82-2

Drug Properties

Molecular Weight  136.05
ALogP  -0.205
MLogP  2.12
XLogP  3.08
HDA  2
HBD  1
Rotatable Bonds  3
TPSA  37.3
RO5 Violation  0