Drug Information

Drug ID:  NPD9494
Drug Name:  
Molecular Formula:  C8H8O3
Canonical SMILES:  O=Cc1ccc(c(c1)O)OC
Standard InCHI:  InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
Standard InCHIKey:  JVTZFYYHCGSXJV-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9494

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 NPC203719
High Similarity 1.0 NPC117237
High Similarity 0.9756 NPC298268
High Similarity 0.9512 NPC16651
High Similarity 0.9512 NPC32163
High Similarity 0.9417 NPC295317
High Similarity 0.9297 NPC237330
High Similarity 0.9297 NPC144662
High Similarity 0.9291 NPC50763
High Similarity 0.9225 NPC274613
High Similarity 0.9206 NPC261759
High Similarity 0.9141 NPC111888
High Similarity 0.9134 NPC66905
High Similarity 0.9083 NPC39793
High Similarity 0.9077 NPC139519
High Similarity 0.907 NPC283823
High Similarity 0.907 NPC159418
High Similarity 0.904 NPC473626
High Similarity 0.8952 NPC114298
High Similarity 0.8943 NPC225245
High Similarity 0.8917 NPC278102
High Similarity 0.8889 NPC299154
High Similarity 0.888 NPC164778
High Similarity 0.888 NPC4181
High Similarity 0.888 NPC242372
High Similarity 0.888 NPC257976
High Similarity 0.8872 NPC325625
High Similarity 0.8837 NPC285776
High Similarity 0.881 NPC312404
High Similarity 0.881 NPC273686
High Similarity 0.879 NPC158949
High Similarity 0.8788 NPC208760
High Similarity 0.878 NPC299406
High Similarity 0.8741 NPC250597
High Similarity 0.874 NPC120066
High Similarity 0.873 NPC474691
High Similarity 0.8699 NPC212743
High Similarity 0.8696 NPC9370
High Similarity 0.8696 NPC287495
High Similarity 0.8682 NPC304747
High Similarity 0.8672 NPC179777
High Similarity 0.8667 NPC4796
High Similarity 0.8657 NPC125417
High Similarity 0.8657 NPC112068
High Similarity 0.8657 NPC110899
High Similarity 0.8657 NPC25305
High Similarity 0.8657 NPC95679
High Similarity 0.8623 NPC275278
High Similarity 0.8618 NPC150919
High Similarity 0.8615 NPC226855
High Similarity 0.8605 NPC5018
High Similarity 0.8605 NPC281020
High Similarity 0.8605 NPC276466
High Similarity 0.8605 NPC123228
High Similarity 0.8605 NPC123722
High Similarity 0.8605 NPC158654
High Similarity 0.8605 NPC151167
High Similarity 0.8603 NPC326065
High Similarity 0.8603 NPC138438
High Similarity 0.8603 NPC908
High Similarity 0.8583 NPC54626
High Similarity 0.8583 NPC57879
High Similarity 0.8571 NPC201777
High Similarity 0.8571 NPC177291
High Similarity 0.8571 NPC194416
High Similarity 0.856 NPC202474
High Similarity 0.8551 NPC469615
High Similarity 0.8551 NPC239608
High Similarity 0.8551 NPC46161
High Similarity 0.8548 NPC137537
High Similarity 0.8548 NPC164706
High Similarity 0.8548 NPC70744
High Similarity 0.8548 NPC272471
High Similarity 0.8548 NPC107588
High Similarity 0.854 NPC84273
High Similarity 0.8527 NPC154275
High Similarity 0.8527 NPC303680
High Similarity 0.8527 NPC84076
High Similarity 0.8527 NPC276014
High Similarity 0.8527 NPC90128
High Similarity 0.8516 NPC30216
High Similarity 0.8507 NPC204592
High Similarity 0.8504 NPC286573
High Similarity 0.85 NPC179309
Intermediate Similarity 0.8492 NPC204466
Intermediate Similarity 0.8489 NPC469683
Intermediate Similarity 0.8478 NPC169214
Intermediate Similarity 0.8478 NPC229218
Intermediate Similarity 0.8478 NPC312256
Intermediate Similarity 0.8478 NPC192597
Intermediate Similarity 0.8478 NPC176030
Intermediate Similarity 0.8478 NPC141817
Intermediate Similarity 0.8473 NPC304622
Intermediate Similarity 0.8467 NPC50823
Intermediate Similarity 0.8462 NPC286683
Intermediate Similarity 0.8456 NPC284409
Intermediate Similarity 0.845 NPC280767
Intermediate Similarity 0.845 NPC271985
Intermediate Similarity 0.8444 NPC324929
Intermediate Similarity 0.8438 NPC106659
Intermediate Similarity 0.8438 NPC163083
Intermediate Similarity 0.8438 NPC160900
Intermediate Similarity 0.8438 NPC229084
Intermediate Similarity 0.8438 NPC18984
Intermediate Similarity 0.8433 NPC155098
Intermediate Similarity 0.843 NPC78918
Intermediate Similarity 0.843 NPC139617
Intermediate Similarity 0.8425 NPC70752
Intermediate Similarity 0.8417 NPC246358
Intermediate Similarity 0.8417 NPC7097
Intermediate Similarity 0.8417 NPC46880
Intermediate Similarity 0.8417 NPC36108
Intermediate Similarity 0.8417 NPC233731
Intermediate Similarity 0.8409 NPC172673
Intermediate Similarity 0.8406 NPC110419
Intermediate Similarity 0.8374 NPC252004
Intermediate Similarity 0.8372 NPC4012
Intermediate Similarity 0.8358 NPC327410
Intermediate Similarity 0.8358 NPC475468
Intermediate Similarity 0.8358 NPC129889
Intermediate Similarity 0.8358 NPC307006
Intermediate Similarity 0.8357 NPC300603
Intermediate Similarity 0.8357 NPC91694
Intermediate Similarity 0.8357 NPC207732
Intermediate Similarity 0.8357 NPC142165
Intermediate Similarity 0.8357 NPC113397
Intermediate Similarity 0.8346 NPC109083
Intermediate Similarity 0.8346 NPC224814
Intermediate Similarity 0.8346 NPC269843
Intermediate Similarity 0.8346 NPC60962
Intermediate Similarity 0.8346 NPC14007
Intermediate Similarity 0.8346 NPC189844
Intermediate Similarity 0.8333 NPC78987
Intermediate Similarity 0.8333 NPC82336
Intermediate Similarity 0.8321 NPC20404
Intermediate Similarity 0.8321 NPC20287
Intermediate Similarity 0.8321 NPC12022
Intermediate Similarity 0.8321 NPC293641
Intermediate Similarity 0.832 NPC240664
Intermediate Similarity 0.831 NPC472969
Intermediate Similarity 0.831 NPC473608
Intermediate Similarity 0.8309 NPC90431
Intermediate Similarity 0.8308 NPC53305
Intermediate Similarity 0.8308 NPC87113
Intermediate Similarity 0.8308 NPC257589
Intermediate Similarity 0.8298 NPC160777
Intermediate Similarity 0.8298 NPC73416
Intermediate Similarity 0.8296 NPC471110
Intermediate Similarity 0.8296 NPC45404
Intermediate Similarity 0.8286 NPC254659
Intermediate Similarity 0.8286 NPC50954
Intermediate Similarity 0.8286 NPC473090
Intermediate Similarity 0.8284 NPC239302
Intermediate Similarity 0.8279 NPC257124
Intermediate Similarity 0.8279 NPC173746
Intermediate Similarity 0.8279 NPC8547
Intermediate Similarity 0.8279 NPC156840
Intermediate Similarity 0.8276 NPC131121
Intermediate Similarity 0.8268 NPC2058
Intermediate Similarity 0.8261 NPC474784
Intermediate Similarity 0.8258 NPC278308
Intermediate Similarity 0.8254 NPC205502
Intermediate Similarity 0.8252 NPC474903
Intermediate Similarity 0.8252 NPC476394
Intermediate Similarity 0.8252 NPC98809
Intermediate Similarity 0.8244 NPC92207
Intermediate Similarity 0.8244 NPC127937
Intermediate Similarity 0.8239 NPC143903
Intermediate Similarity 0.8239 NPC39361
Intermediate Similarity 0.8239 NPC226987
Intermediate Similarity 0.8239 NPC165389
Intermediate Similarity 0.8235 NPC38101
Intermediate Similarity 0.8231 NPC246704
Intermediate Similarity 0.8231 NPC20443
Intermediate Similarity 0.8231 NPC146886
Intermediate Similarity 0.8231 NPC60517
Intermediate Similarity 0.8226 NPC294941
Intermediate Similarity 0.8222 NPC1321
Intermediate Similarity 0.8222 NPC304929
Intermediate Similarity 0.8222 NPC156124
Intermediate Similarity 0.8209 NPC264145
Intermediate Similarity 0.8207 NPC289438
Intermediate Similarity 0.8201 NPC28398
Intermediate Similarity 0.8197 NPC183648
Intermediate Similarity 0.8195 NPC94810
Intermediate Similarity 0.8194 NPC139293
Intermediate Similarity 0.8194 NPC205054
Intermediate Similarity 0.8194 NPC142876
Intermediate Similarity 0.8194 NPC333691
Intermediate Similarity 0.8194 NPC69430
Intermediate Similarity 0.8194 NPC200060
Intermediate Similarity 0.8194 NPC264289
Intermediate Similarity 0.8194 NPC264550
Intermediate Similarity 0.8194 NPC40290
Intermediate Similarity 0.8194 NPC195763
Intermediate Similarity 0.8189 NPC61779
Intermediate Similarity 0.8182 NPC469539
Intermediate Similarity 0.8182 NPC188074
Intermediate Similarity 0.8182 NPC469540
Intermediate Similarity 0.8182 NPC125449

Drug Structure

External Identifiers

TTD   DAP001393
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   12127
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  152.05
ALogP  -0.7045
MLogP  2.01
XLogP  1.04
HDA  1
HBD  1
Rotatable Bonds  4
TPSA  46.53
RO5 Violation  0