Drug Information

Drug ID:  NPD972
Drug Name:  
Molecular Formula:  C13H13ClN2O
Canonical SMILES:  OC(=N)C1CCCc2c1[nH]c1c2cc(cc1)Cl
Standard InCHI:  InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)
Standard InCHIKey:  FUZYTVDVLBBXDL-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD972

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 0.8025 NPC141353
Intermediate Similarity 0.7965 NPC192270
Intermediate Similarity 0.7947 NPC475428
Intermediate Similarity 0.7933 NPC473762
Intermediate Similarity 0.7919 NPC250361
Intermediate Similarity 0.7914 NPC285469
Intermediate Similarity 0.7895 NPC293472
Intermediate Similarity 0.7881 NPC473587
Intermediate Similarity 0.7879 NPC131718
Intermediate Similarity 0.7857 NPC154293
Intermediate Similarity 0.7836 NPC288785
Intermediate Similarity 0.7831 NPC16667
Intermediate Similarity 0.7791 NPC469765
Intermediate Similarity 0.7791 NPC469786
Intermediate Similarity 0.7791 NPC25008
Intermediate Similarity 0.7791 NPC469763
Intermediate Similarity 0.7791 NPC73952
Intermediate Similarity 0.7791 NPC469760
Intermediate Similarity 0.7791 NPC259644
Intermediate Similarity 0.7778 NPC179365
Intermediate Similarity 0.7778 NPC475450
Intermediate Similarity 0.7771 NPC279918
Intermediate Similarity 0.7751 NPC201700
Intermediate Similarity 0.7751 NPC317430
Intermediate Similarity 0.7744 NPC80597
Intermediate Similarity 0.7744 NPC211572
Intermediate Similarity 0.7744 NPC70922
Intermediate Similarity 0.7744 NPC212376
Intermediate Similarity 0.7744 NPC75540
Intermediate Similarity 0.7744 NPC207726
Intermediate Similarity 0.7727 NPC473930
Intermediate Similarity 0.7725 NPC282231
Intermediate Similarity 0.7719 NPC34508
Intermediate Similarity 0.7714 NPC19679
Intermediate Similarity 0.7712 NPC22079
Intermediate Similarity 0.7711 NPC230869
Intermediate Similarity 0.7705 NPC476175
Intermediate Similarity 0.7697 NPC469785
Intermediate Similarity 0.7692 NPC474561
Intermediate Similarity 0.7692 NPC49954
Intermediate Similarity 0.7688 NPC242556
Intermediate Similarity 0.7679 NPC102423
Intermediate Similarity 0.7674 NPC189812
Intermediate Similarity 0.7674 NPC329688
Intermediate Similarity 0.7651 NPC41174
Intermediate Similarity 0.7651 NPC469762
Intermediate Similarity 0.7647 NPC63751
Intermediate Similarity 0.764 NPC314372
Intermediate Similarity 0.7627 NPC476319
Intermediate Similarity 0.7625 NPC190296
Intermediate Similarity 0.7616 NPC472123
Intermediate Similarity 0.7616 NPC97525
Intermediate Similarity 0.7616 NPC474409
Intermediate Similarity 0.7607 NPC124005
Intermediate Similarity 0.7607 NPC37548
Intermediate Similarity 0.7605 NPC67056
Intermediate Similarity 0.7602 NPC280548
Intermediate Similarity 0.7588 NPC54988
Intermediate Similarity 0.7588 NPC160105
Intermediate Similarity 0.7586 NPC151939
Intermediate Similarity 0.7574 NPC311276
Intermediate Similarity 0.7571 NPC472294
Intermediate Similarity 0.7543 NPC270009
Intermediate Similarity 0.7543 NPC72980
Intermediate Similarity 0.7543 NPC88363
Intermediate Similarity 0.7531 NPC159856
Intermediate Similarity 0.753 NPC38736
Intermediate Similarity 0.7516 NPC198988
Intermediate Similarity 0.7514 NPC212535
Intermediate Similarity 0.7514 NPC314603
Intermediate Similarity 0.75 NPC194411
Intermediate Similarity 0.75 NPC187951
Intermediate Similarity 0.75 NPC314919
Intermediate Similarity 0.7472 NPC190007
Intermediate Similarity 0.7471 NPC194640
Intermediate Similarity 0.7471 NPC162799
Intermediate Similarity 0.7468 NPC325252
Intermediate Similarity 0.7459 NPC95783
Intermediate Similarity 0.7458 NPC314394
Intermediate Similarity 0.7443 NPC213468
Intermediate Similarity 0.7438 NPC312092
Intermediate Similarity 0.743 NPC94943
Intermediate Similarity 0.7427 NPC470508
Intermediate Similarity 0.7425 NPC470507
Intermediate Similarity 0.7425 NPC471458
Intermediate Similarity 0.7423 NPC470440
Intermediate Similarity 0.7416 NPC48938
Intermediate Similarity 0.7414 NPC313791
Intermediate Similarity 0.7401 NPC198339
Intermediate Similarity 0.7401 NPC300688
Intermediate Similarity 0.7391 NPC59084
Intermediate Similarity 0.7386 NPC59269
Intermediate Similarity 0.7382 NPC61637
Intermediate Similarity 0.7381 NPC184476
Intermediate Similarity 0.7378 NPC129042
Intermediate Similarity 0.7371 NPC472586
Intermediate Similarity 0.7371 NPC37423
Intermediate Similarity 0.7371 NPC275305
Intermediate Similarity 0.7368 NPC476118
Intermediate Similarity 0.736 NPC302191
Intermediate Similarity 0.7358 NPC96102
Intermediate Similarity 0.7358 NPC218268
Intermediate Similarity 0.7353 NPC473320
Intermediate Similarity 0.7349 NPC105818
Intermediate Similarity 0.7349 NPC24678
Intermediate Similarity 0.7346 NPC63157
Intermediate Similarity 0.7346 NPC473868
Intermediate Similarity 0.7345 NPC472443
Intermediate Similarity 0.7341 NPC78020
Intermediate Similarity 0.7333 NPC477134
Intermediate Similarity 0.7333 NPC471957
Intermediate Similarity 0.7329 NPC88097
Intermediate Similarity 0.7318 NPC472108
Intermediate Similarity 0.7318 NPC139291
Intermediate Similarity 0.7312 NPC84911
Intermediate Similarity 0.7312 NPC105127
Intermediate Similarity 0.7294 NPC477591
Intermediate Similarity 0.7294 NPC135141
Intermediate Similarity 0.7294 NPC92796
Intermediate Similarity 0.7288 NPC15573
Intermediate Similarity 0.7288 NPC183662
Intermediate Similarity 0.7288 NPC68354
Intermediate Similarity 0.7288 NPC217372
Intermediate Similarity 0.7288 NPC248454
Intermediate Similarity 0.7284 NPC2949
Intermediate Similarity 0.7284 NPC284635
Intermediate Similarity 0.7284 NPC115611
Intermediate Similarity 0.7283 NPC109447
Intermediate Similarity 0.7278 NPC165201
Intermediate Similarity 0.7273 NPC203468
Intermediate Similarity 0.7273 NPC149155
Intermediate Similarity 0.7273 NPC110500
Intermediate Similarity 0.7268 NPC204303
Intermediate Similarity 0.7267 NPC40779
Intermediate Similarity 0.7258 NPC205403
Intermediate Similarity 0.725 NPC261195
Intermediate Similarity 0.725 NPC29886
Intermediate Similarity 0.7247 NPC219336
Intermediate Similarity 0.7246 NPC33421
Intermediate Similarity 0.7238 NPC15102
Intermediate Similarity 0.7238 NPC163421
Intermediate Similarity 0.7238 NPC188387
Intermediate Similarity 0.7235 NPC299594
Intermediate Similarity 0.7232 NPC267885
Intermediate Similarity 0.7229 NPC21605
Intermediate Similarity 0.7222 NPC220765
Intermediate Similarity 0.7222 NPC472444
Intermediate Similarity 0.7222 NPC73767
Intermediate Similarity 0.7222 NPC110126
Intermediate Similarity 0.7222 NPC83381
Intermediate Similarity 0.7213 NPC46413
Intermediate Similarity 0.7213 NPC128751
Intermediate Similarity 0.7213 NPC34271
Intermediate Similarity 0.7213 NPC246700
Intermediate Similarity 0.7205 NPC125746
Intermediate Similarity 0.7202 NPC216713
Intermediate Similarity 0.7198 NPC99428
Intermediate Similarity 0.7191 NPC111275
Intermediate Similarity 0.7189 NPC315617
Intermediate Similarity 0.7189 NPC316018
Intermediate Similarity 0.7189 NPC314058
Intermediate Similarity 0.7189 NPC316359
Intermediate Similarity 0.7186 NPC288445
Intermediate Similarity 0.7182 NPC204717
Intermediate Similarity 0.7178 NPC469779
Intermediate Similarity 0.7178 NPC469784
Intermediate Similarity 0.7178 NPC469780
Intermediate Similarity 0.7178 NPC469761
Intermediate Similarity 0.7178 NPC469783
Intermediate Similarity 0.7178 NPC469767
Intermediate Similarity 0.7178 NPC279081
Intermediate Similarity 0.7178 NPC469768
Intermediate Similarity 0.7174 NPC106833
Intermediate Similarity 0.7174 NPC329858
Intermediate Similarity 0.7174 NPC469497
Intermediate Similarity 0.7169 NPC288838
Intermediate Similarity 0.7168 NPC271734
Intermediate Similarity 0.7167 NPC233936
Intermediate Similarity 0.7159 NPC6982
Intermediate Similarity 0.7158 NPC119700
Intermediate Similarity 0.7158 NPC46580
Intermediate Similarity 0.7151 NPC248041
Intermediate Similarity 0.7151 NPC283219
Intermediate Similarity 0.7151 NPC176199
Intermediate Similarity 0.7151 NPC126709
Intermediate Similarity 0.7151 NPC6093
Intermediate Similarity 0.7151 NPC215795
Intermediate Similarity 0.7143 NPC473189
Intermediate Similarity 0.7143 NPC314002
Intermediate Similarity 0.7143 NPC53947
Intermediate Similarity 0.7135 NPC76982
Intermediate Similarity 0.7134 NPC469766
Intermediate Similarity 0.7127 NPC163055
Intermediate Similarity 0.7112 NPC195314
Intermediate Similarity 0.7108 NPC204141
Intermediate Similarity 0.7107 NPC82295
Intermediate Similarity 0.7104 NPC94752
Intermediate Similarity 0.7104 NPC171171
Intermediate Similarity 0.7097 NPC99666
Intermediate Similarity 0.7088 NPC284678

Drug Structure

External Identifiers

TTD   DIB001314
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5113032
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  248.07
ALogP  0.1276
MLogP  2.45
XLogP  3.418
HDA  3
HBD  3
Rotatable Bonds  3
TPSA  59.87
RO5 Violation  0