Drug Information

Drug ID:  NPD198
Drug Name:  
Molecular Formula:  C10H12N2
Canonical SMILES:  NCCc1c[nH]c2c1cccc2
Standard InCHI:  InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Standard InCHIKey:  APJYDQYYACXCRM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD198

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 1.0 NPC96102
High Similarity 0.9922 NPC84911
High Similarity 0.9922 NPC105127
High Similarity 0.9845 NPC261195
High Similarity 0.9845 NPC29886
High Similarity 0.9771 NPC110126
High Similarity 0.9771 NPC73767
High Similarity 0.9697 NPC469779
High Similarity 0.9697 NPC469780
High Similarity 0.9697 NPC469784
High Similarity 0.9697 NPC469768
High Similarity 0.9697 NPC279081
High Similarity 0.9697 NPC469783
High Similarity 0.9697 NPC469761
High Similarity 0.9697 NPC469767
High Similarity 0.9688 NPC82295
High Similarity 0.9624 NPC469766
High Similarity 0.9552 NPC190296
High Similarity 0.9549 NPC230002
High Similarity 0.9412 NPC159856
High Similarity 0.9412 NPC314372
High Similarity 0.9343 NPC288838
High Similarity 0.9343 NPC143872
High Similarity 0.9275 NPC471957
High Similarity 0.9275 NPC469811
High Similarity 0.9209 NPC321911
High Similarity 0.9203 NPC63545
High Similarity 0.9143 NPC53947
High Similarity 0.9143 NPC24678
High Similarity 0.9143 NPC105818
High Similarity 0.9137 NPC201380
High Similarity 0.9137 NPC179787
High Similarity 0.9078 NPC216713
High Similarity 0.9078 NPC470823
High Similarity 0.9015 NPC22079
High Similarity 0.9014 NPC200214
High Similarity 0.9014 NPC469765
High Similarity 0.9014 NPC25008
High Similarity 0.9014 NPC141926
High Similarity 0.9014 NPC259644
High Similarity 0.9014 NPC469786
High Similarity 0.9014 NPC469763
High Similarity 0.9014 NPC73952
High Similarity 0.9014 NPC469760
High Similarity 0.9014 NPC325903
High Similarity 0.8963 NPC325252
High Similarity 0.8963 NPC218268
High Similarity 0.8951 NPC212376
High Similarity 0.8951 NPC70922
High Similarity 0.8951 NPC75540
High Similarity 0.8951 NPC80597
High Similarity 0.8951 NPC211572
High Similarity 0.8951 NPC34844
High Similarity 0.8889 NPC469785
High Similarity 0.8889 NPC198988
High Similarity 0.8855 NPC250361
High Similarity 0.8837 NPC41174
High Similarity 0.8828 NPC216643
High Similarity 0.8828 NPC286427
High Similarity 0.8828 NPC469762
High Similarity 0.8794 NPC316069
High Similarity 0.8767 NPC56765
High Similarity 0.8767 NPC92796
High Similarity 0.8767 NPC41257
High Similarity 0.8767 NPC206819
High Similarity 0.8767 NPC318065
High Similarity 0.8767 NPC135141
High Similarity 0.8759 NPC125746
High Similarity 0.8759 NPC150259
High Similarity 0.8722 NPC473762
High Similarity 0.8707 NPC279918
High Similarity 0.8707 NPC122141
High Similarity 0.8707 NPC470204
High Similarity 0.8707 NPC131718
High Similarity 0.8699 NPC236711
High Similarity 0.8681 NPC470233
High Similarity 0.8657 NPC473587
High Similarity 0.8649 NPC282231
High Similarity 0.8649 NPC470203
High Similarity 0.8639 NPC230869
High Similarity 0.8633 NPC88097
High Similarity 0.8626 NPC46358
High Similarity 0.8593 NPC475428
High Similarity 0.8591 NPC311276
High Similarity 0.8591 NPC90723
High Similarity 0.8591 NPC317105
High Similarity 0.8581 NPC215584
High Similarity 0.8581 NPC44773
High Similarity 0.8571 NPC2949
High Similarity 0.8571 NPC115611
High Similarity 0.8571 NPC59084
High Similarity 0.8561 NPC27740
High Similarity 0.8533 NPC280864
High Similarity 0.8533 NPC17751
High Similarity 0.8529 NPC475450
High Similarity 0.8529 NPC179365
High Similarity 0.8511 NPC63157
High Similarity 0.8511 NPC473868
Intermediate Similarity 0.8477 NPC474561
Intermediate Similarity 0.8477 NPC49954
Intermediate Similarity 0.8477 NPC54988
Intermediate Similarity 0.8477 NPC160105
Intermediate Similarity 0.8477 NPC49217
Intermediate Similarity 0.8467 NPC102423
Intermediate Similarity 0.8467 NPC40779
Intermediate Similarity 0.8467 NPC149265
Intermediate Similarity 0.8467 NPC473930
Intermediate Similarity 0.8462 NPC204141
Intermediate Similarity 0.8421 NPC63751
Intermediate Similarity 0.8411 NPC274229
Intermediate Similarity 0.8366 NPC194411
Intermediate Similarity 0.8357 NPC251722
Intermediate Similarity 0.8357 NPC314102
Intermediate Similarity 0.8333 NPC285731
Intermediate Similarity 0.8333 NPC470440
Intermediate Similarity 0.8321 NPC282398
Intermediate Similarity 0.8312 NPC470498
Intermediate Similarity 0.8301 NPC78020
Intermediate Similarity 0.8301 NPC201700
Intermediate Similarity 0.8289 NPC42372
Intermediate Similarity 0.8288 NPC2272
Intermediate Similarity 0.8258 NPC314603
Intermediate Similarity 0.8258 NPC477611
Intermediate Similarity 0.8247 NPC97343
Intermediate Similarity 0.8244 NPC91958
Intermediate Similarity 0.8224 NPC194640
Intermediate Similarity 0.8222 NPC166424
Intermediate Similarity 0.8222 NPC146373
Intermediate Similarity 0.8222 NPC245244
Intermediate Similarity 0.8219 NPC470111
Intermediate Similarity 0.8219 NPC21605
Intermediate Similarity 0.8205 NPC203468
Intermediate Similarity 0.8205 NPC110500
Intermediate Similarity 0.8205 NPC275305
Intermediate Similarity 0.8205 NPC37423
Intermediate Similarity 0.8205 NPC149155
Intermediate Similarity 0.8194 NPC82331
Intermediate Similarity 0.8169 NPC169433
Intermediate Similarity 0.8158 NPC225018
Intermediate Similarity 0.8153 NPC474958
Intermediate Similarity 0.8153 NPC267885
Intermediate Similarity 0.8141 NPC313791
Intermediate Similarity 0.8112 NPC312092
Intermediate Similarity 0.8108 NPC40070
Intermediate Similarity 0.8108 NPC33421
Intermediate Similarity 0.8101 NPC248454
Intermediate Similarity 0.8101 NPC59269
Intermediate Similarity 0.8101 NPC14113
Intermediate Similarity 0.8101 NPC240088
Intermediate Similarity 0.8101 NPC284775
Intermediate Similarity 0.8101 NPC68354
Intermediate Similarity 0.8101 NPC473380
Intermediate Similarity 0.8101 NPC145885
Intermediate Similarity 0.8101 NPC84827
Intermediate Similarity 0.8089 NPC293216
Intermediate Similarity 0.8089 NPC280297
Intermediate Similarity 0.806 NPC182570
Intermediate Similarity 0.806 NPC48564
Intermediate Similarity 0.806 NPC265605
Intermediate Similarity 0.8056 NPC284635
Intermediate Similarity 0.805 NPC126709
Intermediate Similarity 0.805 NPC11126
Intermediate Similarity 0.805 NPC248041
Intermediate Similarity 0.805 NPC283219
Intermediate Similarity 0.805 NPC215795
Intermediate Similarity 0.805 NPC265710
Intermediate Similarity 0.805 NPC176199
Intermediate Similarity 0.8041 NPC37548
Intermediate Similarity 0.8038 NPC280852
Intermediate Similarity 0.8014 NPC242556
Intermediate Similarity 0.8 NPC232798
Intermediate Similarity 0.8 NPC476454
Intermediate Similarity 0.8 NPC314919
Intermediate Similarity 0.8 NPC16659
Intermediate Similarity 0.8 NPC101165
Intermediate Similarity 0.8 NPC164228
Intermediate Similarity 0.7987 NPC148592
Intermediate Similarity 0.7987 NPC111275
Intermediate Similarity 0.7987 NPC151939
Intermediate Similarity 0.797 NPC143603
Intermediate Similarity 0.7955 NPC148140
Intermediate Similarity 0.795 NPC233936
Intermediate Similarity 0.795 NPC307191
Intermediate Similarity 0.7937 NPC55772
Intermediate Similarity 0.7937 NPC213468
Intermediate Similarity 0.7937 NPC276540
Intermediate Similarity 0.7937 NPC233050
Intermediate Similarity 0.7908 NPC474880
Intermediate Similarity 0.7908 NPC221786
Intermediate Similarity 0.7908 NPC475990
Intermediate Similarity 0.7901 NPC163055
Intermediate Similarity 0.7901 NPC220765
Intermediate Similarity 0.7895 NPC51054
Intermediate Similarity 0.7895 NPC81561
Intermediate Similarity 0.7895 NPC476464
Intermediate Similarity 0.7888 NPC300688
Intermediate Similarity 0.7871 NPC478184
Intermediate Similarity 0.7862 NPC104483
Intermediate Similarity 0.7862 NPC471579
Intermediate Similarity 0.7853 NPC477003

Drug Structure

External Identifiers

TTD   DNC011705
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   1150
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  160.10
ALogP  -0.9031
MLogP  2.34
XLogP  1.721
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  41.81
RO5 Violation  0