Drug Information

Drug ID:  NPD1876
Drug Name:  Anisindione
Molecular Formula:  C16H12O3
Canonical SMILES:  COc1ccc(cc1)C1C(=O)c2c(C1=O)cccc2
Standard InCHI:  InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
Standard InCHIKey:  XRCFXMGQEVUZFC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1876

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 0.8833 NPC469954
High Similarity 0.873 NPC177925
High Similarity 0.8661 NPC428300
Intermediate Similarity 0.8487 NPC23332
Intermediate Similarity 0.8473 NPC183103
Intermediate Similarity 0.8438 NPC474737
Intermediate Similarity 0.8403 NPC183648
Intermediate Similarity 0.8397 NPC125153
Intermediate Similarity 0.8295 NPC474264
Intermediate Similarity 0.8293 NPC19290
Intermediate Similarity 0.8284 NPC89504
Intermediate Similarity 0.8284 NPC95485
Intermediate Similarity 0.8284 NPC88065
Intermediate Similarity 0.8281 NPC30216
Intermediate Similarity 0.8281 NPC56332
Intermediate Similarity 0.8258 NPC239134
Intermediate Similarity 0.8258 NPC164295
Intermediate Similarity 0.8244 NPC57552
Intermediate Similarity 0.824 NPC201284
Intermediate Similarity 0.8205 NPC38209
Intermediate Similarity 0.8203 NPC182646
Intermediate Similarity 0.8134 NPC470406
Intermediate Similarity 0.8129 NPC103752
Intermediate Similarity 0.812 NPC298224
Intermediate Similarity 0.812 NPC279596
Intermediate Similarity 0.8102 NPC233707
Intermediate Similarity 0.8077 NPC470858
Intermediate Similarity 0.8077 NPC2771
Intermediate Similarity 0.8074 NPC1249
Intermediate Similarity 0.8062 NPC141252
Intermediate Similarity 0.8062 NPC11799
Intermediate Similarity 0.8062 NPC474691
Intermediate Similarity 0.8049 NPC109241
Intermediate Similarity 0.8045 NPC245395
Intermediate Similarity 0.8043 NPC223336
Intermediate Similarity 0.8033 NPC57879
Intermediate Similarity 0.8031 NPC246214
Intermediate Similarity 0.803 NPC125887
Intermediate Similarity 0.8029 NPC186647
Intermediate Similarity 0.8016 NPC171023
Intermediate Similarity 0.8015 NPC141059
Intermediate Similarity 0.8 NPC137920
Intermediate Similarity 0.8 NPC111088
Intermediate Similarity 0.8 NPC86455
Intermediate Similarity 0.8 NPC18714
Intermediate Similarity 0.8 NPC75432
Intermediate Similarity 0.8 NPC125134
Intermediate Similarity 0.7985 NPC301717
Intermediate Similarity 0.7971 NPC470962
Intermediate Similarity 0.7969 NPC115859
Intermediate Similarity 0.7969 NPC225245
Intermediate Similarity 0.7956 NPC471670
Intermediate Similarity 0.7955 NPC45537
Intermediate Similarity 0.7953 NPC54243
Intermediate Similarity 0.7953 NPC35744
Intermediate Similarity 0.7941 NPC324117
Intermediate Similarity 0.7941 NPC209858
Intermediate Similarity 0.7939 NPC83301
Intermediate Similarity 0.7937 NPC45104
Intermediate Similarity 0.7926 NPC474340
Intermediate Similarity 0.7923 NPC473942
Intermediate Similarity 0.792 NPC322197
Intermediate Similarity 0.792 NPC220540
Intermediate Similarity 0.7917 NPC1065
Intermediate Similarity 0.7914 NPC472368
Intermediate Similarity 0.7914 NPC470407
Intermediate Similarity 0.791 NPC475092
Intermediate Similarity 0.7907 NPC314329
Intermediate Similarity 0.7903 NPC279916
Intermediate Similarity 0.7899 NPC24394
Intermediate Similarity 0.7899 NPC213603
Intermediate Similarity 0.7895 NPC475017
Intermediate Similarity 0.7886 NPC54626
Intermediate Similarity 0.7881 NPC300166
Intermediate Similarity 0.7874 NPC293424
Intermediate Similarity 0.7874 NPC32298
Intermediate Similarity 0.7872 NPC229218
Intermediate Similarity 0.7872 NPC176030
Intermediate Similarity 0.7872 NPC141817
Intermediate Similarity 0.7872 NPC192597
Intermediate Similarity 0.7872 NPC169214
Intermediate Similarity 0.7868 NPC182428
Intermediate Similarity 0.7863 NPC107846
Intermediate Similarity 0.7863 NPC470162
Intermediate Similarity 0.7863 NPC470163
Intermediate Similarity 0.7857 NPC33900
Intermediate Similarity 0.7857 NPC316062
Intermediate Similarity 0.7857 NPC28398
Intermediate Similarity 0.7857 NPC470860
Intermediate Similarity 0.7852 NPC196979
Intermediate Similarity 0.7852 NPC470977
Intermediate Similarity 0.7852 NPC470976
Intermediate Similarity 0.7852 NPC477412
Intermediate Similarity 0.7842 NPC265181
Intermediate Similarity 0.784 NPC252004
Intermediate Similarity 0.7836 NPC304622
Intermediate Similarity 0.7836 NPC211120
Intermediate Similarity 0.7829 NPC144547
Intermediate Similarity 0.7826 NPC141934
Intermediate Similarity 0.7826 NPC232996
Intermediate Similarity 0.782 NPC470841
Intermediate Similarity 0.782 NPC298884
Intermediate Similarity 0.781 NPC311339
Intermediate Similarity 0.781 NPC292998
Intermediate Similarity 0.781 NPC223354
Intermediate Similarity 0.7795 NPC185738
Intermediate Similarity 0.7794 NPC189106
Intermediate Similarity 0.7794 NPC164236
Intermediate Similarity 0.7794 NPC309717
Intermediate Similarity 0.7794 NPC66384
Intermediate Similarity 0.7794 NPC112192
Intermediate Similarity 0.7794 NPC128348
Intermediate Similarity 0.7793 NPC216624
Intermediate Similarity 0.7786 NPC1268
Intermediate Similarity 0.7778 NPC247779
Intermediate Similarity 0.7778 NPC183348
Intermediate Similarity 0.7778 NPC175298
Intermediate Similarity 0.7778 NPC282230
Intermediate Similarity 0.7778 NPC66905
Intermediate Similarity 0.777 NPC476333
Intermediate Similarity 0.777 NPC284184
Intermediate Similarity 0.777 NPC472367
Intermediate Similarity 0.7762 NPC290038
Intermediate Similarity 0.7761 NPC2596
Intermediate Similarity 0.7761 NPC59502
Intermediate Similarity 0.776 NPC53953
Intermediate Similarity 0.7754 NPC281513
Intermediate Similarity 0.7754 NPC22644
Intermediate Similarity 0.7754 NPC22222
Intermediate Similarity 0.7752 NPC289432
Intermediate Similarity 0.7752 NPC232958
Intermediate Similarity 0.7752 NPC470092
Intermediate Similarity 0.7752 NPC988
Intermediate Similarity 0.775 NPC241224
Intermediate Similarity 0.7746 NPC49108
Intermediate Similarity 0.7746 NPC80928
Intermediate Similarity 0.7744 NPC237868
Intermediate Similarity 0.7744 NPC179777
Intermediate Similarity 0.7734 NPC166591
Intermediate Similarity 0.773 NPC472366
Intermediate Similarity 0.7724 NPC234639
Intermediate Similarity 0.7721 NPC15083
Intermediate Similarity 0.7721 NPC205360
Intermediate Similarity 0.7717 NPC28951
Intermediate Similarity 0.7717 NPC325646
Intermediate Similarity 0.7714 NPC62735
Intermediate Similarity 0.7714 NPC475104
Intermediate Similarity 0.7714 NPC23870
Intermediate Similarity 0.771 NPC217756
Intermediate Similarity 0.7708 NPC478019
Intermediate Similarity 0.7708 NPC49282
Intermediate Similarity 0.7704 NPC66246
Intermediate Similarity 0.7704 NPC170546
Intermediate Similarity 0.7704 NPC939
Intermediate Similarity 0.7698 NPC163029
Intermediate Similarity 0.7698 NPC307401
Intermediate Similarity 0.7692 NPC167663
Intermediate Similarity 0.7692 NPC472840
Intermediate Similarity 0.7692 NPC46880
Intermediate Similarity 0.7692 NPC117674
Intermediate Similarity 0.7692 NPC53016
Intermediate Similarity 0.7687 NPC286683
Intermediate Similarity 0.7687 NPC123722
Intermediate Similarity 0.7687 NPC151167
Intermediate Similarity 0.7687 NPC223807
Intermediate Similarity 0.7687 NPC276466
Intermediate Similarity 0.7687 NPC123228
Intermediate Similarity 0.7687 NPC5018
Intermediate Similarity 0.7681 NPC274876
Intermediate Similarity 0.7681 NPC27643
Intermediate Similarity 0.7676 NPC124365
Intermediate Similarity 0.7674 NPC473974
Intermediate Similarity 0.7674 NPC264976
Intermediate Similarity 0.7674 NPC79933
Intermediate Similarity 0.7674 NPC61779
Intermediate Similarity 0.7674 NPC258366
Intermediate Similarity 0.7674 NPC137710
Intermediate Similarity 0.7674 NPC31296
Intermediate Similarity 0.7669 NPC232387
Intermediate Similarity 0.7669 NPC224657
Intermediate Similarity 0.7667 NPC213401
Intermediate Similarity 0.7664 NPC284424
Intermediate Similarity 0.7664 NPC308037
Intermediate Similarity 0.7664 NPC64359
Intermediate Similarity 0.7664 NPC186097
Intermediate Similarity 0.7664 NPC153453
Intermediate Similarity 0.7664 NPC475009
Intermediate Similarity 0.7664 NPC312560
Intermediate Similarity 0.7664 NPC477407
Intermediate Similarity 0.7664 NPC262359
Intermediate Similarity 0.7664 NPC475008
Intermediate Similarity 0.7664 NPC313618
Intermediate Similarity 0.7656 NPC240664
Intermediate Similarity 0.7652 NPC118853
Intermediate Similarity 0.7647 NPC27659
Intermediate Similarity 0.7647 NPC470725
Intermediate Similarity 0.7643 NPC301341
Intermediate Similarity 0.7643 NPC254741
Intermediate Similarity 0.7643 NPC290601
Intermediate Similarity 0.7642 NPC201959

Drug Structure

External Identifiers

TTD   DAP001274
DrugBank   DB01125
ChEMBL   CHEMBL712
IUPHAR/BPS   6960
PharmaGKB   PA164746467
KEGG Drug  
PubChem CID   2197
ChEBI   133809
CAS Number  117-37-3

Drug Properties

Molecular Weight  252.08
ALogP  -0.7241
MLogP  2.89
XLogP  3.125
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  43.37
RO5 Violation  0