Drug Information

Drug ID:  NPD9490
Drug Name:  Sodium Phenylacetate
Molecular Formula:  C8H8O2.Na
Canonical SMILES:  [O-]C(=O)Cc1ccccc1.[Na+]
Standard InCHI:  InChI=1S/C8H8O2.Na/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
Standard InCHIKey:  HZOREEUASZHZBI-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9490

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 0.9481 NPC288903
High Similarity 0.9481 NPC285773
High Similarity 0.9241 NPC294134
High Similarity 0.9091 NPC127343
High Similarity 0.9012 NPC322387
High Similarity 0.8902 NPC329064
High Similarity 0.8795 NPC9822
High Similarity 0.8765 NPC95965
High Similarity 0.875 NPC44830
High Similarity 0.869 NPC274455
High Similarity 0.869 NPC70940
High Similarity 0.869 NPC86670
High Similarity 0.8659 NPC318107
High Similarity 0.8625 NPC323103
High Similarity 0.8608 NPC121800
High Similarity 0.8588 NPC110704
High Similarity 0.8519 NPC270507
Intermediate Similarity 0.8481 NPC170484
Intermediate Similarity 0.8395 NPC103387
Intermediate Similarity 0.8372 NPC317645
Intermediate Similarity 0.8295 NPC172925
Intermediate Similarity 0.8256 NPC62765
Intermediate Similarity 0.8182 NPC261181
Intermediate Similarity 0.8182 NPC285679
Intermediate Similarity 0.8111 NPC270654
Intermediate Similarity 0.809 NPC130398
Intermediate Similarity 0.8077 NPC208075
Intermediate Similarity 0.8052 NPC74458
Intermediate Similarity 0.8052 NPC155429
Intermediate Similarity 0.8046 NPC84288
Intermediate Similarity 0.8022 NPC160548
Intermediate Similarity 0.8022 NPC229242
Intermediate Similarity 0.8022 NPC210529
Intermediate Similarity 0.8022 NPC175852
Intermediate Similarity 0.8 NPC61944
Intermediate Similarity 0.7949 NPC271437
Intermediate Similarity 0.7935 NPC217621
Intermediate Similarity 0.7912 NPC249912
Intermediate Similarity 0.7912 NPC276775
Intermediate Similarity 0.7912 NPC92754
Intermediate Similarity 0.7912 NPC253423
Intermediate Similarity 0.7907 NPC89377
Intermediate Similarity 0.7865 NPC323164
Intermediate Similarity 0.7849 NPC282895
Intermediate Similarity 0.7849 NPC52472
Intermediate Similarity 0.7849 NPC473325
Intermediate Similarity 0.7849 NPC42211
Intermediate Similarity 0.7826 NPC78701
Intermediate Similarity 0.7826 NPC35448
Intermediate Similarity 0.7826 NPC225060
Intermediate Similarity 0.7805 NPC300205
Intermediate Similarity 0.7802 NPC261947
Intermediate Similarity 0.7778 NPC245966
Intermediate Similarity 0.7766 NPC45613
Intermediate Similarity 0.7766 NPC304873
Intermediate Similarity 0.7766 NPC284477
Intermediate Similarity 0.7766 NPC25458
Intermediate Similarity 0.7753 NPC86987
Intermediate Similarity 0.7742 NPC228435
Intermediate Similarity 0.7742 NPC325497
Intermediate Similarity 0.7742 NPC245561
Intermediate Similarity 0.7742 NPC118343
Intermediate Similarity 0.7742 NPC203925
Intermediate Similarity 0.7742 NPC146351
Intermediate Similarity 0.7727 NPC220893
Intermediate Similarity 0.7711 NPC164086
Intermediate Similarity 0.7684 NPC13426
Intermediate Similarity 0.7684 NPC329556
Intermediate Similarity 0.7684 NPC255676
Intermediate Similarity 0.7684 NPC160382
Intermediate Similarity 0.7684 NPC89886
Intermediate Similarity 0.7684 NPC60679
Intermediate Similarity 0.7683 NPC285470
Intermediate Similarity 0.7683 NPC2785
Intermediate Similarity 0.7683 NPC36342
Intermediate Similarity 0.7674 NPC58616
Intermediate Similarity 0.766 NPC70624
Intermediate Similarity 0.7625 NPC108218
Intermediate Similarity 0.7619 NPC73978
Intermediate Similarity 0.7614 NPC477704
Intermediate Similarity 0.7614 NPC477693
Intermediate Similarity 0.7614 NPC304760
Intermediate Similarity 0.7604 NPC31786
Intermediate Similarity 0.7604 NPC114594
Intermediate Similarity 0.7604 NPC269644
Intermediate Similarity 0.759 NPC272260
Intermediate Similarity 0.7582 NPC34243
Intermediate Similarity 0.7579 NPC188895
Intermediate Similarity 0.7561 NPC9796
Intermediate Similarity 0.7561 NPC298023
Intermediate Similarity 0.7556 NPC476484
Intermediate Similarity 0.7553 NPC7435
Intermediate Similarity 0.7531 NPC189371
Intermediate Similarity 0.7528 NPC231591
Intermediate Similarity 0.7528 NPC173443
Intermediate Similarity 0.7527 NPC156021
Intermediate Similarity 0.7527 NPC324569
Intermediate Similarity 0.7527 NPC477767
Intermediate Similarity 0.7527 NPC293628
Intermediate Similarity 0.7527 NPC10781
Intermediate Similarity 0.7527 NPC226041
Intermediate Similarity 0.7527 NPC122493
Intermediate Similarity 0.7526 NPC209632
Intermediate Similarity 0.7526 NPC476198
Intermediate Similarity 0.7526 NPC105899
Intermediate Similarity 0.7526 NPC13495
Intermediate Similarity 0.75 NPC95868
Intermediate Similarity 0.75 NPC474365
Intermediate Similarity 0.75 NPC190567
Intermediate Similarity 0.75 NPC71664
Intermediate Similarity 0.75 NPC477703
Intermediate Similarity 0.75 NPC301943
Intermediate Similarity 0.7471 NPC475710
Intermediate Similarity 0.747 NPC137847
Intermediate Similarity 0.747 NPC76455
Intermediate Similarity 0.747 NPC103488
Intermediate Similarity 0.7449 NPC317592
Intermediate Similarity 0.7449 NPC37622
Intermediate Similarity 0.7449 NPC30594
Intermediate Similarity 0.7449 NPC1065
Intermediate Similarity 0.7449 NPC119271
Intermediate Similarity 0.7447 NPC322598
Intermediate Similarity 0.7447 NPC271475
Intermediate Similarity 0.7444 NPC213156
Intermediate Similarity 0.7444 NPC240108
Intermediate Similarity 0.7444 NPC258627
Intermediate Similarity 0.7444 NPC185501
Intermediate Similarity 0.7442 NPC215008
Intermediate Similarity 0.7442 NPC273758
Intermediate Similarity 0.7439 NPC78500
Intermediate Similarity 0.7419 NPC12695
Intermediate Similarity 0.7412 NPC12936
Intermediate Similarity 0.7412 NPC273033
Intermediate Similarity 0.7412 NPC145053
Intermediate Similarity 0.7396 NPC320891
Intermediate Similarity 0.7381 NPC151405
Intermediate Similarity 0.7381 NPC139901
Intermediate Similarity 0.7375 NPC208302
Intermediate Similarity 0.7374 NPC249811
Intermediate Similarity 0.7374 NPC156648
Intermediate Similarity 0.7374 NPC56493
Intermediate Similarity 0.7368 NPC12730
Intermediate Similarity 0.7368 NPC476042
Intermediate Similarity 0.7368 NPC280869
Intermediate Similarity 0.7368 NPC221825
Intermediate Similarity 0.7363 NPC187725
Intermediate Similarity 0.7363 NPC141607
Intermediate Similarity 0.7356 NPC44546
Intermediate Similarity 0.7349 NPC329318
Intermediate Similarity 0.7347 NPC269457
Intermediate Similarity 0.734 NPC289201
Intermediate Similarity 0.734 NPC103048
Intermediate Similarity 0.732 NPC291426
Intermediate Similarity 0.7317 NPC206800
Intermediate Similarity 0.7317 NPC32203
Intermediate Similarity 0.7303 NPC96625
Intermediate Similarity 0.73 NPC99846
Intermediate Similarity 0.73 NPC17417
Intermediate Similarity 0.73 NPC281604
Intermediate Similarity 0.73 NPC83628
Intermediate Similarity 0.73 NPC269023
Intermediate Similarity 0.73 NPC318327
Intermediate Similarity 0.73 NPC85493
Intermediate Similarity 0.73 NPC10251
Intermediate Similarity 0.73 NPC265407
Intermediate Similarity 0.73 NPC469636
Intermediate Similarity 0.7294 NPC157055
Intermediate Similarity 0.7294 NPC17408
Intermediate Similarity 0.7294 NPC328178
Intermediate Similarity 0.7294 NPC285716
Intermediate Similarity 0.7292 NPC112552
Intermediate Similarity 0.7292 NPC136810
Intermediate Similarity 0.7292 NPC94487
Intermediate Similarity 0.7292 NPC128248
Intermediate Similarity 0.7292 NPC225079
Intermediate Similarity 0.7292 NPC133809
Intermediate Similarity 0.7292 NPC264728
Intermediate Similarity 0.7283 NPC77273
Intermediate Similarity 0.7273 NPC37914
Intermediate Similarity 0.7273 NPC142326
Intermediate Similarity 0.7273 NPC94751
Intermediate Similarity 0.7263 NPC260000
Intermediate Similarity 0.7262 NPC224544
Intermediate Similarity 0.7245 NPC324786
Intermediate Similarity 0.7245 NPC329282
Intermediate Similarity 0.7241 NPC324624
Intermediate Similarity 0.7241 NPC197581
Intermediate Similarity 0.7241 NPC39600
Intermediate Similarity 0.7229 NPC175393
Intermediate Similarity 0.7228 NPC93084
Intermediate Similarity 0.7228 NPC251854
Intermediate Similarity 0.7228 NPC158854
Intermediate Similarity 0.7228 NPC234639
Intermediate Similarity 0.7228 NPC174099
Intermediate Similarity 0.7228 NPC196246
Intermediate Similarity 0.7228 NPC214067
Intermediate Similarity 0.7222 NPC325441
Intermediate Similarity 0.7216 NPC244427
Intermediate Similarity 0.7216 NPC474112
Intermediate Similarity 0.7216 NPC475978

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  135.04
ALogP  -0.8828
MLogP  2.12
XLogP  2.599
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  40.13
RO5 Violation  0