Drug Information

Drug ID:  NPD225
Drug Name:  Sodium Phenylbutyrate
Molecular Formula:  C10H12O2.Na
Canonical SMILES:  [O-]C(=O)CCCc1ccccc1.[Na+]
Standard InCHI:  InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1
Standard InCHIKey:  VPZRWNZGLKXFOE-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD225

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 0.9467 NPC127343
High Similarity 0.9103 NPC44830
High Similarity 0.9103 NPC288903
High Similarity 0.9103 NPC285773
High Similarity 0.8875 NPC95965
High Similarity 0.8875 NPC294134
High Similarity 0.878 NPC329064
High Similarity 0.8659 NPC322387
High Similarity 0.85 NPC323103
Intermediate Similarity 0.8481 NPC121800
Intermediate Similarity 0.8452 NPC9822
Intermediate Similarity 0.84 NPC74458
Intermediate Similarity 0.8395 NPC270507
Intermediate Similarity 0.8354 NPC170484
Intermediate Similarity 0.8353 NPC70940
Intermediate Similarity 0.8353 NPC86670
Intermediate Similarity 0.8353 NPC84288
Intermediate Similarity 0.8353 NPC274455
Intermediate Similarity 0.8289 NPC285679
Intermediate Similarity 0.8289 NPC271437
Intermediate Similarity 0.8272 NPC103387
Intermediate Similarity 0.8256 NPC317645
Intermediate Similarity 0.8182 NPC208075
Intermediate Similarity 0.8182 NPC172925
Intermediate Similarity 0.8161 NPC323164
Intermediate Similarity 0.8158 NPC155429
Intermediate Similarity 0.8095 NPC318107
Intermediate Similarity 0.8046 NPC110704
Intermediate Similarity 0.8046 NPC86987
Intermediate Similarity 0.8 NPC324569
Intermediate Similarity 0.8 NPC226041
Intermediate Similarity 0.7912 NPC271475
Intermediate Similarity 0.7907 NPC477704
Intermediate Similarity 0.7907 NPC477693
Intermediate Similarity 0.7901 NPC300205
Intermediate Similarity 0.7901 NPC272260
Intermediate Similarity 0.7875 NPC245966
Intermediate Similarity 0.7875 NPC9796
Intermediate Similarity 0.7875 NPC298023
Intermediate Similarity 0.7865 NPC261181
Intermediate Similarity 0.7841 NPC476484
Intermediate Similarity 0.7826 NPC221825
Intermediate Similarity 0.7826 NPC7435
Intermediate Similarity 0.7826 NPC217621
Intermediate Similarity 0.7816 NPC231591
Intermediate Similarity 0.7805 NPC164086
Intermediate Similarity 0.7805 NPC477703
Intermediate Similarity 0.7802 NPC270654
Intermediate Similarity 0.7802 NPC293628
Intermediate Similarity 0.7802 NPC253423
Intermediate Similarity 0.7802 NPC10781
Intermediate Similarity 0.7802 NPC477767
Intermediate Similarity 0.7802 NPC122493
Intermediate Similarity 0.7791 NPC89377
Intermediate Similarity 0.7778 NPC285470
Intermediate Similarity 0.7778 NPC130398
Intermediate Similarity 0.7778 NPC76455
Intermediate Similarity 0.7778 NPC36342
Intermediate Similarity 0.7778 NPC2785
Intermediate Similarity 0.7778 NPC103488
Intermediate Similarity 0.7778 NPC137847
Intermediate Similarity 0.7765 NPC475710
Intermediate Similarity 0.7742 NPC128248
Intermediate Similarity 0.7742 NPC94487
Intermediate Similarity 0.7742 NPC225079
Intermediate Similarity 0.7742 NPC264728
Intermediate Similarity 0.7742 NPC136810
Intermediate Similarity 0.7742 NPC133809
Intermediate Similarity 0.7727 NPC62765
Intermediate Similarity 0.7717 NPC210529
Intermediate Similarity 0.7717 NPC322598
Intermediate Similarity 0.7717 NPC229242
Intermediate Similarity 0.7717 NPC160548
Intermediate Similarity 0.7717 NPC175852
Intermediate Similarity 0.7692 NPC61944
Intermediate Similarity 0.7692 NPC208302
Intermediate Similarity 0.7692 NPC261947
Intermediate Similarity 0.7683 NPC139901
Intermediate Similarity 0.7683 NPC151405
Intermediate Similarity 0.766 NPC474112
Intermediate Similarity 0.766 NPC474820
Intermediate Similarity 0.766 NPC304873
Intermediate Similarity 0.766 NPC25458
Intermediate Similarity 0.766 NPC475978
Intermediate Similarity 0.7654 NPC329318
Intermediate Similarity 0.764 NPC187725
Intermediate Similarity 0.764 NPC141607
Intermediate Similarity 0.7634 NPC245561
Intermediate Similarity 0.7634 NPC12730
Intermediate Similarity 0.7634 NPC203925
Intermediate Similarity 0.7625 NPC32203
Intermediate Similarity 0.7625 NPC206800
Intermediate Similarity 0.7614 NPC220893
Intermediate Similarity 0.7609 NPC92754
Intermediate Similarity 0.7609 NPC249912
Intermediate Similarity 0.7609 NPC276775
Intermediate Similarity 0.759 NPC190567
Intermediate Similarity 0.759 NPC71664
Intermediate Similarity 0.759 NPC17408
Intermediate Similarity 0.759 NPC95868
Intermediate Similarity 0.759 NPC157055
Intermediate Similarity 0.759 NPC285716
Intermediate Similarity 0.7586 NPC96625
Intermediate Similarity 0.7579 NPC255676
Intermediate Similarity 0.7579 NPC329556
Intermediate Similarity 0.7558 NPC58616
Intermediate Similarity 0.7553 NPC70624
Intermediate Similarity 0.7553 NPC42211
Intermediate Similarity 0.7553 NPC52472
Intermediate Similarity 0.7553 NPC473325
Intermediate Similarity 0.7531 NPC175393
Intermediate Similarity 0.7529 NPC273758
Intermediate Similarity 0.7527 NPC35448
Intermediate Similarity 0.7527 NPC78701
Intermediate Similarity 0.7527 NPC120393
Intermediate Similarity 0.7527 NPC225060
Intermediate Similarity 0.75 NPC145053
Intermediate Similarity 0.75 NPC12936
Intermediate Similarity 0.75 NPC273033
Intermediate Similarity 0.75 NPC304760
Intermediate Similarity 0.75 NPC325441
Intermediate Similarity 0.75 NPC108218
Intermediate Similarity 0.75 NPC73978
Intermediate Similarity 0.75 NPC469893
Intermediate Similarity 0.7474 NPC284477
Intermediate Similarity 0.7474 NPC188895
Intermediate Similarity 0.7473 NPC34243
Intermediate Similarity 0.7447 NPC146351
Intermediate Similarity 0.7447 NPC325497
Intermediate Similarity 0.7447 NPC118343
Intermediate Similarity 0.7442 NPC44546
Intermediate Similarity 0.7439 NPC3672
Intermediate Similarity 0.7439 NPC287790
Intermediate Similarity 0.7436 NPC98880
Intermediate Similarity 0.7423 NPC105899
Intermediate Similarity 0.7419 NPC469892
Intermediate Similarity 0.7419 NPC469891
Intermediate Similarity 0.7419 NPC469890
Intermediate Similarity 0.7416 NPC173443
Intermediate Similarity 0.7412 NPC230068
Intermediate Similarity 0.7407 NPC189371
Intermediate Similarity 0.7396 NPC13426
Intermediate Similarity 0.7396 NPC164859
Intermediate Similarity 0.7396 NPC160382
Intermediate Similarity 0.7391 NPC206764
Intermediate Similarity 0.7381 NPC309279
Intermediate Similarity 0.7368 NPC282895
Intermediate Similarity 0.7363 NPC77273
Intermediate Similarity 0.7361 NPC198841
Intermediate Similarity 0.7356 NPC123476
Intermediate Similarity 0.7349 NPC50192
Intermediate Similarity 0.7349 NPC176228
Intermediate Similarity 0.7347 NPC329705
Intermediate Similarity 0.7347 NPC94751
Intermediate Similarity 0.7347 NPC142326
Intermediate Similarity 0.7347 NPC85560
Intermediate Similarity 0.7347 NPC474111
Intermediate Similarity 0.7347 NPC317592
Intermediate Similarity 0.7347 NPC244933
Intermediate Similarity 0.7342 NPC95289
Intermediate Similarity 0.734 NPC329387
Intermediate Similarity 0.734 NPC145052
Intermediate Similarity 0.734 NPC317280
Intermediate Similarity 0.7333 NPC185501
Intermediate Similarity 0.7333 NPC258627
Intermediate Similarity 0.7333 NPC240108
Intermediate Similarity 0.7333 NPC213156
Intermediate Similarity 0.7326 NPC39600
Intermediate Similarity 0.7326 NPC197581
Intermediate Similarity 0.7326 NPC215008
Intermediate Similarity 0.732 NPC329282
Intermediate Similarity 0.732 NPC114594
Intermediate Similarity 0.732 NPC31786
Intermediate Similarity 0.732 NPC19136
Intermediate Similarity 0.732 NPC269644
Intermediate Similarity 0.7317 NPC78500
Intermediate Similarity 0.7312 NPC12695
Intermediate Similarity 0.7308 NPC311343
Intermediate Similarity 0.7294 NPC100039
Intermediate Similarity 0.7292 NPC45613
Intermediate Similarity 0.7273 NPC249811
Intermediate Similarity 0.7263 NPC476042
Intermediate Similarity 0.7263 NPC228435
Intermediate Similarity 0.7262 NPC78517
Intermediate Similarity 0.7262 NPC167577
Intermediate Similarity 0.726 NPC65873
Intermediate Similarity 0.726 NPC300345
Intermediate Similarity 0.726 NPC212114
Intermediate Similarity 0.726 NPC120441
Intermediate Similarity 0.725 NPC326200
Intermediate Similarity 0.7245 NPC67043
Intermediate Similarity 0.7245 NPC209632
Intermediate Similarity 0.7245 NPC321670
Intermediate Similarity 0.7245 NPC476198
Intermediate Similarity 0.7245 NPC13495
Intermediate Similarity 0.7241 NPC267704
Intermediate Similarity 0.7234 NPC289201
Intermediate Similarity 0.7234 NPC103048
Intermediate Similarity 0.7229 NPC179726
Intermediate Similarity 0.7222 NPC149436

Drug Structure

External Identifiers

TTD  
DrugBank   DB06819
ChEMBL   CHEMBL1469
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D05868
PubChem CID  
ChEBI   41500
CAS Number  1821-12-1

Drug Properties

Molecular Weight  163.08
ALogP  -1.1084
MLogP  2.34
XLogP  3.737
HDA  2
HBD  0
Rotatable Bonds  5
TPSA  40.13
RO5 Violation  0