Drug Information

Drug ID:  NPD2144
Drug Name:  Zolmitriptan
Molecular Formula:  C16H21N3O2
Canonical SMILES:  CN(CCc1c[nH]c2c1cc(C[C@H]1COC(=N1)O)cc2)C
Standard InCHI:  InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
Standard InCHIKey:  ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD2144

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 0.8834 NPC311276
High Similarity 0.882 NPC469762
High Similarity 0.8758 NPC469785
High Similarity 0.875 NPC469763
High Similarity 0.875 NPC73952
High Similarity 0.875 NPC25008
High Similarity 0.875 NPC469786
High Similarity 0.875 NPC259644
High Similarity 0.875 NPC469765
High Similarity 0.875 NPC469760
High Similarity 0.8696 NPC80597
High Similarity 0.8696 NPC212376
High Similarity 0.8696 NPC75540
High Similarity 0.8696 NPC211572
High Similarity 0.8696 NPC70922
High Similarity 0.8614 NPC160105
High Similarity 0.8614 NPC49954
High Similarity 0.8614 NPC474561
High Similarity 0.8606 NPC194640
High Similarity 0.8563 NPC474707
High Similarity 0.8545 NPC282231
High Similarity 0.8514 NPC317030
High Similarity 0.8514 NPC204565
High Similarity 0.8503 NPC54988
Intermediate Similarity 0.8494 NPC40779
Intermediate Similarity 0.8491 NPC314372
Intermediate Similarity 0.8485 NPC279918
Intermediate Similarity 0.8481 NPC190296
Intermediate Similarity 0.8466 NPC65215
Intermediate Similarity 0.8466 NPC173028
Intermediate Similarity 0.8452 NPC63751
Intermediate Similarity 0.8452 NPC201700
Intermediate Similarity 0.8439 NPC233936
Intermediate Similarity 0.8412 NPC314603
Intermediate Similarity 0.8395 NPC24678
Intermediate Similarity 0.8395 NPC105818
Intermediate Similarity 0.8372 NPC68354
Intermediate Similarity 0.8352 NPC235684
Intermediate Similarity 0.8313 NPC230869
Intermediate Similarity 0.8291 NPC73767
Intermediate Similarity 0.8278 NPC474177
Intermediate Similarity 0.8266 NPC59269
Intermediate Similarity 0.8261 NPC159856
Intermediate Similarity 0.8256 NPC37423
Intermediate Similarity 0.8256 NPC275305
Intermediate Similarity 0.8239 NPC469768
Intermediate Similarity 0.8239 NPC469761
Intermediate Similarity 0.8239 NPC469783
Intermediate Similarity 0.8239 NPC469767
Intermediate Similarity 0.8239 NPC469779
Intermediate Similarity 0.8239 NPC469784
Intermediate Similarity 0.8239 NPC469780
Intermediate Similarity 0.8232 NPC133366
Intermediate Similarity 0.8214 NPC16667
Intermediate Similarity 0.8208 NPC267885
Intermediate Similarity 0.8192 NPC163421
Intermediate Similarity 0.8192 NPC188387
Intermediate Similarity 0.8187 NPC469766
Intermediate Similarity 0.8187 NPC194411
Intermediate Similarity 0.8182 NPC163055
Intermediate Similarity 0.8176 NPC110126
Intermediate Similarity 0.8176 NPC49217
Intermediate Similarity 0.8166 NPC102423
Intermediate Similarity 0.8165 NPC84911
Intermediate Similarity 0.8161 NPC14113
Intermediate Similarity 0.8161 NPC151939
Intermediate Similarity 0.8161 NPC248454
Intermediate Similarity 0.8161 NPC145885
Intermediate Similarity 0.8161 NPC84827
Intermediate Similarity 0.816 NPC471957
Intermediate Similarity 0.8155 NPC131718
Intermediate Similarity 0.815 NPC149155
Intermediate Similarity 0.815 NPC110500
Intermediate Similarity 0.815 NPC203468
Intermediate Similarity 0.8114 NPC213468
Intermediate Similarity 0.8114 NPC215795
Intermediate Similarity 0.8114 NPC126709
Intermediate Similarity 0.8114 NPC248041
Intermediate Similarity 0.8114 NPC176199
Intermediate Similarity 0.8111 NPC95783
Intermediate Similarity 0.8101 NPC96102
Intermediate Similarity 0.8101 NPC29886
Intermediate Similarity 0.8101 NPC261195
Intermediate Similarity 0.8095 NPC135141
Intermediate Similarity 0.8095 NPC92796
Intermediate Similarity 0.8092 NPC313791
Intermediate Similarity 0.8092 NPC34508
Intermediate Similarity 0.8068 NPC300688
Intermediate Similarity 0.8056 NPC213629
Intermediate Similarity 0.8056 NPC46413
Intermediate Similarity 0.805 NPC105127
Intermediate Similarity 0.8045 NPC94752
Intermediate Similarity 0.8043 NPC229332
Intermediate Similarity 0.8035 NPC470498
Intermediate Similarity 0.8024 NPC38736
Intermediate Similarity 0.8023 NPC71037
Intermediate Similarity 0.8023 NPC78020
Intermediate Similarity 0.8012 NPC470508
Intermediate Similarity 0.8011 NPC283219
Intermediate Similarity 0.7989 NPC280290
Intermediate Similarity 0.7988 NPC56765
Intermediate Similarity 0.7988 NPC67056
Intermediate Similarity 0.7988 NPC206819
Intermediate Similarity 0.7988 NPC318065
Intermediate Similarity 0.7978 NPC469358
Intermediate Similarity 0.7977 NPC280548
Intermediate Similarity 0.7976 NPC285469
Intermediate Similarity 0.7968 NPC300183
Intermediate Similarity 0.7964 NPC200214
Intermediate Similarity 0.7956 NPC321708
Intermediate Similarity 0.7953 NPC90723
Intermediate Similarity 0.7952 NPC53947
Intermediate Similarity 0.7935 NPC195239
Intermediate Similarity 0.7935 NPC157828
Intermediate Similarity 0.7933 NPC165495
Intermediate Similarity 0.7933 NPC228835
Intermediate Similarity 0.7926 NPC193761
Intermediate Similarity 0.7917 NPC207726
Intermediate Similarity 0.791 NPC270009
Intermediate Similarity 0.7906 NPC314957
Intermediate Similarity 0.7904 NPC216713
Intermediate Similarity 0.7903 NPC473640
Intermediate Similarity 0.7901 NPC279081
Intermediate Similarity 0.7892 NPC124005
Intermediate Similarity 0.7892 NPC11445
Intermediate Similarity 0.7889 NPC15102
Intermediate Similarity 0.7879 NPC288838
Intermediate Similarity 0.7861 NPC100321
Intermediate Similarity 0.7848 NPC82295
Intermediate Similarity 0.7841 NPC329688
Intermediate Similarity 0.7841 NPC189812
Intermediate Similarity 0.7831 NPC476874
Intermediate Similarity 0.7821 NPC192270
Intermediate Similarity 0.7811 NPC470507
Intermediate Similarity 0.7811 NPC477815
Intermediate Similarity 0.7809 NPC11126
Intermediate Similarity 0.7802 NPC17059
Intermediate Similarity 0.7797 NPC288785
Intermediate Similarity 0.7791 NPC230002
Intermediate Similarity 0.7789 NPC98715
Intermediate Similarity 0.7784 NPC37548
Intermediate Similarity 0.7784 NPC187951
Intermediate Similarity 0.7778 NPC41257
Intermediate Similarity 0.7778 NPC475506
Intermediate Similarity 0.7772 NPC478158
Intermediate Similarity 0.7766 NPC293917
Intermediate Similarity 0.7753 NPC111275
Intermediate Similarity 0.7737 NPC155143
Intermediate Similarity 0.7735 NPC284678
Intermediate Similarity 0.7733 NPC215584
Intermediate Similarity 0.7733 NPC473320
Intermediate Similarity 0.7733 NPC44773
Intermediate Similarity 0.7719 NPC129721
Intermediate Similarity 0.7719 NPC286427
Intermediate Similarity 0.7714 NPC317430
Intermediate Similarity 0.7713 NPC171317
Intermediate Similarity 0.7709 NPC55772
Intermediate Similarity 0.7709 NPC141377
Intermediate Similarity 0.7684 NPC472123
Intermediate Similarity 0.768 NPC48938
Intermediate Similarity 0.7679 NPC321911
Intermediate Similarity 0.7668 NPC225821
Intermediate Similarity 0.7668 NPC46225
Intermediate Similarity 0.7665 NPC143872
Intermediate Similarity 0.7665 NPC129042
Intermediate Similarity 0.7661 NPC184476
Intermediate Similarity 0.766 NPC262898
Intermediate Similarity 0.7651 NPC242556
Intermediate Similarity 0.765 NPC315555
Intermediate Similarity 0.765 NPC171171
Intermediate Similarity 0.7644 NPC476118
Intermediate Similarity 0.7634 NPC473342
Intermediate Similarity 0.7634 NPC477167
Intermediate Similarity 0.7629 NPC127677
Intermediate Similarity 0.7629 NPC258062
Intermediate Similarity 0.7622 NPC469470
Intermediate Similarity 0.7622 NPC469501
Intermediate Similarity 0.7619 NPC469811
Intermediate Similarity 0.7619 NPC470499
Intermediate Similarity 0.7619 NPC179787
Intermediate Similarity 0.7619 NPC201380
Intermediate Similarity 0.7619 NPC265576
Intermediate Similarity 0.7616 NPC216643
Intermediate Similarity 0.7614 NPC54744
Intermediate Similarity 0.7607 NPC150259
Intermediate Similarity 0.7606 NPC179701
Intermediate Similarity 0.7602 NPC34844
Intermediate Similarity 0.7596 NPC314002
Intermediate Similarity 0.7594 NPC307963
Intermediate Similarity 0.759 NPC271862
Intermediate Similarity 0.7588 NPC470823
Intermediate Similarity 0.7588 NPC470233
Intermediate Similarity 0.7582 NPC139291
Intermediate Similarity 0.7582 NPC19679
Intermediate Similarity 0.7582 NPC472108
Intermediate Similarity 0.7577 NPC54420
Intermediate Similarity 0.7576 NPC478157
Intermediate Similarity 0.7569 NPC469896
Intermediate Similarity 0.7565 NPC473376
Intermediate Similarity 0.756 NPC63545

Drug Structure

External Identifiers

TTD   DAP000077
DrugBank   DB00315
ChEMBL   CHEMBL1185
IUPHAR/BPS   60
PharmaGKB   PA451975
KEGG Drug   D00415
PubChem CID   60857
ChEBI   10124
CAS Number  139264-17-8

Drug Properties

Molecular Weight  287.16
ALogP  0.4453
MLogP  2.67
XLogP  2.168
HDA  5
HBD  2
Rotatable Bonds  8
TPSA  60.85
RO5 Violation  0