Drug Information

Drug ID:  NPD776
Drug Name:  Metaxalone
Molecular Formula:  C12H15NO3
Canonical SMILES:  OC1=NCC(O1)COc1cc(C)cc(c1)C
Standard InCHI:  InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)
Standard InCHIKey:  IMWZZHHPURKASS-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD776

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
Intermediate Similarity 0.7815 NPC41594
Intermediate Similarity 0.7769 NPC300955
Intermediate Similarity 0.7721 NPC264956
Intermediate Similarity 0.771 NPC207541
Intermediate Similarity 0.771 NPC170583
Intermediate Similarity 0.771 NPC71105
Intermediate Similarity 0.771 NPC246133
Intermediate Similarity 0.771 NPC152186
Intermediate Similarity 0.771 NPC182147
Intermediate Similarity 0.7669 NPC246974
Intermediate Similarity 0.7669 NPC147247
Intermediate Similarity 0.7652 NPC251466
Intermediate Similarity 0.7652 NPC156944
Intermediate Similarity 0.7647 NPC284855
Intermediate Similarity 0.7647 NPC282477
Intermediate Similarity 0.7594 NPC191302
Intermediate Similarity 0.7594 NPC41331
Intermediate Similarity 0.7594 NPC291449
Intermediate Similarity 0.7594 NPC157740
Intermediate Similarity 0.7594 NPC99798
Intermediate Similarity 0.7541 NPC146530
Intermediate Similarity 0.75 NPC55300
Intermediate Similarity 0.7459 NPC258171
Intermediate Similarity 0.7459 NPC194034
Intermediate Similarity 0.7444 NPC141739
Intermediate Similarity 0.7444 NPC320242
Intermediate Similarity 0.7444 NPC136112
Intermediate Similarity 0.7442 NPC256369
Intermediate Similarity 0.744 NPC165646
Intermediate Similarity 0.7407 NPC469977
Intermediate Similarity 0.7385 NPC263835
Intermediate Similarity 0.736 NPC166837
Intermediate Similarity 0.7353 NPC470706
Intermediate Similarity 0.7339 NPC127326
Intermediate Similarity 0.7333 NPC51633
Intermediate Similarity 0.7328 NPC475529
Intermediate Similarity 0.7317 NPC227894
Intermediate Similarity 0.7293 NPC474130
Intermediate Similarity 0.728 NPC46844
Intermediate Similarity 0.7273 NPC192596
Intermediate Similarity 0.7266 NPC473463
Intermediate Similarity 0.7252 NPC160120
Intermediate Similarity 0.7252 NPC471308
Intermediate Similarity 0.7252 NPC289330
Intermediate Similarity 0.7252 NPC17388
Intermediate Similarity 0.7252 NPC53596
Intermediate Similarity 0.7252 NPC232295
Intermediate Similarity 0.7246 NPC307123
Intermediate Similarity 0.7246 NPC97870
Intermediate Similarity 0.7246 NPC247018
Intermediate Similarity 0.7234 NPC231163
Intermediate Similarity 0.7234 NPC318591
Intermediate Similarity 0.7231 NPC5932
Intermediate Similarity 0.7227 NPC313918
Intermediate Similarity 0.7222 NPC245552
Intermediate Similarity 0.7218 NPC471314
Intermediate Similarity 0.7218 NPC471315
Intermediate Similarity 0.7218 NPC46586
Intermediate Similarity 0.7218 NPC204535
Intermediate Similarity 0.7213 NPC38079
Intermediate Similarity 0.7213 NPC108875
Intermediate Similarity 0.7209 NPC290470
Intermediate Similarity 0.7209 NPC154256
Intermediate Similarity 0.7203 NPC195814
Intermediate Similarity 0.7197 NPC473875
Intermediate Similarity 0.719 NPC310905
Intermediate Similarity 0.719 NPC12714
Intermediate Similarity 0.7185 NPC12308
Intermediate Similarity 0.7183 NPC36434
Intermediate Similarity 0.7181 NPC474560
Intermediate Similarity 0.7176 NPC37858
Intermediate Similarity 0.7176 NPC32152
Intermediate Similarity 0.7165 NPC115379
Intermediate Similarity 0.7164 NPC211218
Intermediate Similarity 0.7154 NPC288760
Intermediate Similarity 0.7154 NPC470393
Intermediate Similarity 0.7143 NPC31279
Intermediate Similarity 0.7143 NPC137685
Intermediate Similarity 0.7133 NPC298821
Intermediate Similarity 0.7132 NPC303370
Intermediate Similarity 0.7132 NPC473718
Intermediate Similarity 0.7132 NPC301713
Intermediate Similarity 0.7122 NPC274732
Intermediate Similarity 0.7122 NPC471953
Intermediate Similarity 0.7121 NPC474131
Intermediate Similarity 0.712 NPC309982
Intermediate Similarity 0.7109 NPC303522
Intermediate Similarity 0.7099 NPC124916
Intermediate Similarity 0.7099 NPC329980
Intermediate Similarity 0.7099 NPC283616
Intermediate Similarity 0.7087 NPC139617
Intermediate Similarity 0.7087 NPC78918
Intermediate Similarity 0.7083 NPC204546
Intermediate Similarity 0.7083 NPC95755
Intermediate Similarity 0.7083 NPC123761
Intermediate Similarity 0.7083 NPC470161
Intermediate Similarity 0.7083 NPC275150
Intermediate Similarity 0.708 NPC469386
Intermediate Similarity 0.708 NPC198798
Intermediate Similarity 0.708 NPC186898
Intermediate Similarity 0.708 NPC153990
Intermediate Similarity 0.7077 NPC69539
Intermediate Similarity 0.7073 NPC474603
Intermediate Similarity 0.7073 NPC292792
Intermediate Similarity 0.7073 NPC283546
Intermediate Similarity 0.7073 NPC12987
Intermediate Similarity 0.7071 NPC105541
Intermediate Similarity 0.7068 NPC83279
Intermediate Similarity 0.7063 NPC233731
Intermediate Similarity 0.7063 NPC246358
Intermediate Similarity 0.7063 NPC299583
Intermediate Similarity 0.7063 NPC7097
Intermediate Similarity 0.7063 NPC36108
Intermediate Similarity 0.7054 NPC161696
Intermediate Similarity 0.705 NPC262606
Intermediate Similarity 0.705 NPC11089
Intermediate Similarity 0.705 NPC325003
Intermediate Similarity 0.7045 NPC163036
Intermediate Similarity 0.7042 NPC469808
Intermediate Similarity 0.7031 NPC98372
Intermediate Similarity 0.7029 NPC155838
Intermediate Similarity 0.7029 NPC302378
Intermediate Similarity 0.7027 NPC115144
Intermediate Similarity 0.7027 NPC277857
Intermediate Similarity 0.7025 NPC100870
Intermediate Similarity 0.7025 NPC471576
Intermediate Similarity 0.7023 NPC164386
Intermediate Similarity 0.7023 NPC187993
Intermediate Similarity 0.7023 NPC238176
Intermediate Similarity 0.7023 NPC120075
Intermediate Similarity 0.7016 NPC8302
Intermediate Similarity 0.7016 NPC473855
Intermediate Similarity 0.7016 NPC128730
Intermediate Similarity 0.7015 NPC290451
Intermediate Similarity 0.7015 NPC193484
Intermediate Similarity 0.7015 NPC127389
Intermediate Similarity 0.7009 NPC318429
Intermediate Similarity 0.7007 NPC313414
Intermediate Similarity 0.7007 NPC327623
Intermediate Similarity 0.7 NPC470392
Remote Similarity 0.6993 NPC14600
Remote Similarity 0.6993 NPC312770
Remote Similarity 0.6993 NPC204848
Remote Similarity 0.6993 NPC41473
Remote Similarity 0.6993 NPC254610
Remote Similarity 0.6993 NPC160607
Remote Similarity 0.6992 NPC321133
Remote Similarity 0.6992 NPC469708
Remote Similarity 0.6992 NPC60589
Remote Similarity 0.6986 NPC178466
Remote Similarity 0.6986 NPC63628
Remote Similarity 0.6985 NPC95733
Remote Similarity 0.6985 NPC62101
Remote Similarity 0.6984 NPC75440
Remote Similarity 0.6984 NPC241549
Remote Similarity 0.6978 NPC195749
Remote Similarity 0.6978 NPC166040
Remote Similarity 0.6978 NPC35961
Remote Similarity 0.6978 NPC270849
Remote Similarity 0.6978 NPC248355
Remote Similarity 0.6978 NPC52029
Remote Similarity 0.6978 NPC97326
Remote Similarity 0.6978 NPC26653
Remote Similarity 0.6977 NPC26524
Remote Similarity 0.6977 NPC301735
Remote Similarity 0.6972 NPC170779
Remote Similarity 0.6972 NPC90083
Remote Similarity 0.697 NPC159916
Remote Similarity 0.697 NPC474214
Remote Similarity 0.697 NPC101503
Remote Similarity 0.6967 NPC107101
Remote Similarity 0.6963 NPC150026
Remote Similarity 0.6963 NPC71090
Remote Similarity 0.696 NPC176971
Remote Similarity 0.696 NPC164576
Remote Similarity 0.6957 NPC98745
Remote Similarity 0.6957 NPC251571
Remote Similarity 0.6953 NPC257124
Remote Similarity 0.6953 NPC8547
Remote Similarity 0.6953 NPC156840
Remote Similarity 0.6953 NPC195873
Remote Similarity 0.6953 NPC21890
Remote Similarity 0.6953 NPC255068
Remote Similarity 0.6953 NPC173746
Remote Similarity 0.695 NPC18842
Remote Similarity 0.695 NPC2190
Remote Similarity 0.695 NPC230219
Remote Similarity 0.695 NPC317601
Remote Similarity 0.695 NPC329427
Remote Similarity 0.6947 NPC111225
Remote Similarity 0.6947 NPC258992
Remote Similarity 0.694 NPC469412
Remote Similarity 0.694 NPC199023
Remote Similarity 0.694 NPC198734
Remote Similarity 0.694 NPC267064
Remote Similarity 0.694 NPC183262
Remote Similarity 0.694 NPC96423
Remote Similarity 0.694 NPC269242
Remote Similarity 0.6939 NPC161155
Remote Similarity 0.6939 NPC97004

Drug Structure

External Identifiers

TTD   DIB013645
DrugBank   DB00660
ChEMBL   CHEMBL1079604
IUPHAR/BPS   7609
PharmaGKB   PA164747189
KEGG Drug   D00773
PubChem CID   15459
ChEBI   6797
CAS Number  1665-48-1

Drug Properties

Molecular Weight  221.11
ALogP  1.3477
MLogP  2.34
XLogP  3.125
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  51.05
RO5 Violation  0