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