Drug Information

Drug ID:  NPD749
Drug Name:  
Molecular Formula:  C12H14N2O2
Canonical SMILES:  OC(=O)C(Cc1c[nH]c2c1cccc2)(N)C
Standard InCHI:  InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)
Standard InCHIKey:  ZTTWHZHBPDYSQB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD749

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 0.9873 NPC267885
High Similarity 0.981 NPC203468
High Similarity 0.981 NPC149155
High Similarity 0.981 NPC110500
High Similarity 0.975 NPC248041
High Similarity 0.975 NPC126709
High Similarity 0.9682 NPC78020
High Similarity 0.9627 NPC283219
High Similarity 0.9444 NPC145885
High Similarity 0.9444 NPC14113
High Similarity 0.9444 NPC84827
High Similarity 0.9398 NPC235684
High Similarity 0.9268 NPC55772
High Similarity 0.9207 NPC111275
High Similarity 0.9172 NPC321708
High Similarity 0.9036 NPC213468
High Similarity 0.8966 NPC179701
High Similarity 0.8944 NPC282231
High Similarity 0.8941 NPC315555
High Similarity 0.8922 NPC219336
High Similarity 0.8914 NPC262898
High Similarity 0.8882 NPC279918
High Similarity 0.8862 NPC15573
High Similarity 0.8862 NPC183662
High Similarity 0.8862 NPC217372
High Similarity 0.883 NPC62749
High Similarity 0.878 NPC49954
High Similarity 0.878 NPC160105
High Similarity 0.878 NPC474561
High Similarity 0.8706 NPC71037
High Similarity 0.8688 NPC259644
High Similarity 0.8688 NPC469765
High Similarity 0.8688 NPC469763
High Similarity 0.8688 NPC469786
High Similarity 0.8688 NPC25008
High Similarity 0.8688 NPC73952
High Similarity 0.8688 NPC469760
High Similarity 0.8667 NPC54988
High Similarity 0.8659 NPC315491
High Similarity 0.8659 NPC45459
High Similarity 0.8634 NPC80597
High Similarity 0.8634 NPC211572
High Similarity 0.8634 NPC75540
High Similarity 0.8634 NPC212376
High Similarity 0.8634 NPC70922
High Similarity 0.8614 NPC63751
High Similarity 0.8605 NPC228835
High Similarity 0.8596 NPC272483
High Similarity 0.8588 NPC11126
High Similarity 0.8571 NPC473376
High Similarity 0.8571 NPC314603
High Similarity 0.8564 NPC476874
High Similarity 0.8563 NPC17059
High Similarity 0.8545 NPC194640
High Similarity 0.8544 NPC314372
High Similarity 0.8538 NPC469896
High Similarity 0.8535 NPC190296
High Similarity 0.8528 NPC469762
High Similarity 0.8514 NPC213629
Intermediate Similarity 0.8476 NPC230869
Intermediate Similarity 0.8466 NPC83111
Intermediate Similarity 0.8466 NPC469785
Intermediate Similarity 0.8439 NPC469358
Intermediate Similarity 0.8434 NPC311276
Intermediate Similarity 0.8421 NPC248454
Intermediate Similarity 0.84 NPC94752
Intermediate Similarity 0.8398 NPC293917
Intermediate Similarity 0.8389 NPC227582
Intermediate Similarity 0.8387 NPC478158
Intermediate Similarity 0.8352 NPC278434
Intermediate Similarity 0.8352 NPC213308
Intermediate Similarity 0.8343 NPC171317
Intermediate Similarity 0.8324 NPC88315
Intermediate Similarity 0.8314 NPC59269
Intermediate Similarity 0.8313 NPC131718
Intermediate Similarity 0.8313 NPC159856
Intermediate Similarity 0.8286 NPC165495
Intermediate Similarity 0.8276 NPC233936
Intermediate Similarity 0.8258 NPC154339
Intermediate Similarity 0.8254 NPC207020
Intermediate Similarity 0.8251 NPC252338
Intermediate Similarity 0.8229 NPC163055
Intermediate Similarity 0.8222 NPC267343
Intermediate Similarity 0.8221 NPC24678
Intermediate Similarity 0.8221 NPC105818
Intermediate Similarity 0.8217 NPC84911
Intermediate Similarity 0.8214 NPC40779
Intermediate Similarity 0.8211 NPC54744
Intermediate Similarity 0.821 NPC471957
Intermediate Similarity 0.8201 NPC82370
Intermediate Similarity 0.8187 NPC156704
Intermediate Similarity 0.8177 NPC202812
Intermediate Similarity 0.8176 NPC201700
Intermediate Similarity 0.8168 NPC313640
Intermediate Similarity 0.8168 NPC478157
Intermediate Similarity 0.8153 NPC261195
Intermediate Similarity 0.8153 NPC96102
Intermediate Similarity 0.8153 NPC29886
Intermediate Similarity 0.8142 NPC67288
Intermediate Similarity 0.8142 NPC131887
Intermediate Similarity 0.8133 NPC285469
Intermediate Similarity 0.8132 NPC11445
Intermediate Similarity 0.8115 NPC229348
Intermediate Similarity 0.8114 NPC91179
Intermediate Similarity 0.8113 NPC110126
Intermediate Similarity 0.8113 NPC73767
Intermediate Similarity 0.8111 NPC138370
Intermediate Similarity 0.8107 NPC102423
Intermediate Similarity 0.8101 NPC105127
Intermediate Similarity 0.8101 NPC175474
Intermediate Similarity 0.8098 NPC100321
Intermediate Similarity 0.8092 NPC469938
Intermediate Similarity 0.8085 NPC54420
Intermediate Similarity 0.8085 NPC88008
Intermediate Similarity 0.8077 NPC157828
Intermediate Similarity 0.8077 NPC195239
Intermediate Similarity 0.8065 NPC193761
Intermediate Similarity 0.8065 NPC476073
Intermediate Similarity 0.8063 NPC469767
Intermediate Similarity 0.8063 NPC469784
Intermediate Similarity 0.8063 NPC469779
Intermediate Similarity 0.8063 NPC469768
Intermediate Similarity 0.8063 NPC469783
Intermediate Similarity 0.8063 NPC469780
Intermediate Similarity 0.8063 NPC75634
Intermediate Similarity 0.8063 NPC469761
Intermediate Similarity 0.8057 NPC248462
Intermediate Similarity 0.8045 NPC317030
Intermediate Similarity 0.8043 NPC473640
Intermediate Similarity 0.8041 NPC281049
Intermediate Similarity 0.8034 NPC188387
Intermediate Similarity 0.8034 NPC280290
Intermediate Similarity 0.8034 NPC163421
Intermediate Similarity 0.8034 NPC314002
Intermediate Similarity 0.8012 NPC469766
Intermediate Similarity 0.8011 NPC475506
Intermediate Similarity 0.8 NPC162860
Intermediate Similarity 0.8 NPC64436
Intermediate Similarity 0.8 NPC74413
Intermediate Similarity 0.7989 NPC474707
Intermediate Similarity 0.7989 NPC323927
Intermediate Similarity 0.7978 NPC204717
Intermediate Similarity 0.7978 NPC294693
Intermediate Similarity 0.7968 NPC155143
Intermediate Similarity 0.7957 NPC470497
Intermediate Similarity 0.7953 NPC42372
Intermediate Similarity 0.7952 NPC216713
Intermediate Similarity 0.795 NPC279081
Intermediate Similarity 0.7946 NPC306376
Intermediate Similarity 0.7946 NPC470499
Intermediate Similarity 0.7944 NPC204565
Intermediate Similarity 0.7941 NPC16667
Intermediate Similarity 0.7931 NPC313791
Intermediate Similarity 0.7926 NPC476098
Intermediate Similarity 0.7921 NPC220765
Intermediate Similarity 0.7912 NPC117244
Intermediate Similarity 0.7912 NPC473763
Intermediate Similarity 0.7904 NPC200214
Intermediate Similarity 0.7901 NPC173028
Intermediate Similarity 0.7901 NPC65215
Intermediate Similarity 0.7898 NPC284775
Intermediate Similarity 0.7898 NPC82295
Intermediate Similarity 0.7898 NPC151939
Intermediate Similarity 0.7889 NPC171171
Intermediate Similarity 0.7886 NPC293216
Intermediate Similarity 0.7877 NPC477003
Intermediate Similarity 0.7876 NPC118940
Intermediate Similarity 0.7874 NPC470498
Intermediate Similarity 0.7872 NPC57398
Intermediate Similarity 0.7872 NPC260900
Intermediate Similarity 0.7869 NPC47190
Intermediate Similarity 0.7857 NPC207726
Intermediate Similarity 0.7857 NPC314333
Intermediate Similarity 0.7857 NPC329858
Intermediate Similarity 0.7849 NPC52557
Intermediate Similarity 0.7846 NPC36405
Intermediate Similarity 0.7845 NPC46580
Intermediate Similarity 0.784 NPC230002
Intermediate Similarity 0.7833 NPC15102
Intermediate Similarity 0.7826 NPC472295
Intermediate Similarity 0.7826 NPC269886
Intermediate Similarity 0.7826 NPC81802
Intermediate Similarity 0.7826 NPC472210
Intermediate Similarity 0.7826 NPC247735
Intermediate Similarity 0.7824 NPC92796
Intermediate Similarity 0.7824 NPC135141
Intermediate Similarity 0.7819 NPC300183
Intermediate Similarity 0.7812 NPC107077
Intermediate Similarity 0.7812 NPC223791
Intermediate Similarity 0.7809 NPC300688
Intermediate Similarity 0.7803 NPC49217
Intermediate Similarity 0.7802 NPC196251
Intermediate Similarity 0.7802 NPC111602
Intermediate Similarity 0.7802 NPC102338
Intermediate Similarity 0.7802 NPC63199
Intermediate Similarity 0.7796 NPC141454
Intermediate Similarity 0.7784 NPC6865
Intermediate Similarity 0.7784 NPC153980
Intermediate Similarity 0.7784 NPC471194
Intermediate Similarity 0.7784 NPC471193

Drug Structure

External Identifiers

TTD   DIB014020
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   95438
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.11
ALogP  -0.9343
MLogP  2.34
XLogP  -0.85
HDA  4
HBD  3
Rotatable Bonds  6
TPSA  79.11
RO5 Violation  0