Drug Information

Drug ID:  NPD473
Drug Name:  
Molecular Formula:  C11H12ClFN2
Canonical SMILES:  C[C@@H](Cn1ccc2c1cc(Cl)c(c2)F)N
Standard InCHI:  InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
Standard InCHIKey:  XJJZQXUGLLXTHO-ZETCQYMHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD473

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 0.8824 NPC476464
Intermediate Similarity 0.8354 NPC477591
Intermediate Similarity 0.8212 NPC73767
Intermediate Similarity 0.8212 NPC110126
Intermediate Similarity 0.82 NPC84911
Intermediate Similarity 0.8133 NPC29886
Intermediate Similarity 0.8133 NPC96102
Intermediate Similarity 0.8133 NPC261195
Intermediate Similarity 0.8108 NPC82295
Intermediate Similarity 0.8092 NPC32002
Intermediate Similarity 0.8092 NPC315348
Intermediate Similarity 0.8079 NPC105127
Intermediate Similarity 0.8039 NPC469767
Intermediate Similarity 0.8039 NPC469779
Intermediate Similarity 0.8039 NPC469768
Intermediate Similarity 0.8039 NPC469783
Intermediate Similarity 0.8039 NPC469761
Intermediate Similarity 0.8039 NPC469780
Intermediate Similarity 0.8039 NPC469784
Intermediate Similarity 0.7987 NPC469766
Intermediate Similarity 0.7987 NPC476454
Intermediate Similarity 0.7961 NPC150259
Intermediate Similarity 0.7935 NPC190296
Intermediate Similarity 0.7922 NPC279081
Intermediate Similarity 0.7911 NPC321911
Intermediate Similarity 0.7882 NPC314919
Intermediate Similarity 0.7848 NPC201380
Intermediate Similarity 0.7848 NPC469811
Intermediate Similarity 0.7848 NPC179787
Intermediate Similarity 0.7834 NPC314372
Intermediate Similarity 0.7806 NPC230002
Intermediate Similarity 0.7785 NPC63545
Intermediate Similarity 0.7778 NPC325252
Intermediate Similarity 0.775 NPC40070
Intermediate Similarity 0.7736 NPC471957
Intermediate Similarity 0.7722 NPC159856
Intermediate Similarity 0.7712 NPC198988
Intermediate Similarity 0.7702 NPC470233
Intermediate Similarity 0.7688 NPC83381
Intermediate Similarity 0.7687 NPC46358
Intermediate Similarity 0.7673 NPC143872
Intermediate Similarity 0.7673 NPC288838
Intermediate Similarity 0.7662 NPC218268
Intermediate Similarity 0.7654 NPC200214
Intermediate Similarity 0.7654 NPC325903
Intermediate Similarity 0.764 NPC315617
Intermediate Similarity 0.764 NPC316359
Intermediate Similarity 0.764 NPC105818
Intermediate Similarity 0.764 NPC314058
Intermediate Similarity 0.764 NPC53947
Intermediate Similarity 0.764 NPC316018
Intermediate Similarity 0.764 NPC24678
Intermediate Similarity 0.7635 NPC27740
Intermediate Similarity 0.7607 NPC34844
Intermediate Similarity 0.7593 NPC470823
Intermediate Similarity 0.7576 NPC56765
Intermediate Similarity 0.7576 NPC318065
Intermediate Similarity 0.7576 NPC206819
Intermediate Similarity 0.7551 NPC265605
Intermediate Similarity 0.7551 NPC182570
Intermediate Similarity 0.7551 NPC48564
Intermediate Similarity 0.7546 NPC141926
Intermediate Similarity 0.7546 NPC25008
Intermediate Similarity 0.7546 NPC469786
Intermediate Similarity 0.7546 NPC469765
Intermediate Similarity 0.7546 NPC73952
Intermediate Similarity 0.7546 NPC469760
Intermediate Similarity 0.7546 NPC259644
Intermediate Similarity 0.7546 NPC469763
Intermediate Similarity 0.7516 NPC88097
Intermediate Similarity 0.7516 NPC470111
Intermediate Similarity 0.7515 NPC236711
Intermediate Similarity 0.75 NPC75540
Intermediate Similarity 0.75 NPC251722
Intermediate Similarity 0.75 NPC211572
Intermediate Similarity 0.75 NPC314102
Intermediate Similarity 0.75 NPC212376
Intermediate Similarity 0.75 NPC80597
Intermediate Similarity 0.75 NPC70922
Intermediate Similarity 0.75 NPC41174
Intermediate Similarity 0.7485 NPC216713
Intermediate Similarity 0.7484 NPC20144
Intermediate Similarity 0.747 NPC41257
Intermediate Similarity 0.7453 NPC316069
Intermediate Similarity 0.7451 NPC22079
Intermediate Similarity 0.7425 NPC470204
Intermediate Similarity 0.7425 NPC122141
Intermediate Similarity 0.741 NPC286427
Intermediate Similarity 0.7391 NPC285731
Intermediate Similarity 0.7389 NPC125746
Intermediate Similarity 0.7381 NPC478185
Intermediate Similarity 0.7381 NPC470203
Intermediate Similarity 0.7381 NPC282231
Intermediate Similarity 0.7358 NPC115611
Intermediate Similarity 0.7349 NPC469785
Intermediate Similarity 0.7349 NPC115049
Intermediate Similarity 0.7338 NPC282398
Intermediate Similarity 0.7337 NPC317105
Intermediate Similarity 0.7337 NPC478184
Intermediate Similarity 0.7337 NPC90723
Intermediate Similarity 0.7321 NPC279918
Intermediate Similarity 0.7312 NPC63157
Intermediate Similarity 0.7312 NPC473868
Intermediate Similarity 0.7305 NPC469762
Intermediate Similarity 0.7305 NPC216643
Intermediate Similarity 0.7289 NPC476219
Intermediate Similarity 0.7289 NPC476297
Intermediate Similarity 0.7284 NPC204141
Intermediate Similarity 0.7284 NPC470440
Intermediate Similarity 0.7278 NPC225018
Intermediate Similarity 0.7267 NPC194411
Intermediate Similarity 0.7262 NPC135141
Intermediate Similarity 0.7262 NPC293487
Intermediate Similarity 0.7262 NPC92796
Intermediate Similarity 0.7251 NPC160105
Intermediate Similarity 0.7251 NPC474561
Intermediate Similarity 0.7251 NPC49954
Intermediate Similarity 0.7251 NPC49217
Intermediate Similarity 0.725 NPC2949
Intermediate Similarity 0.725 NPC59084
Intermediate Similarity 0.7246 NPC51054
Intermediate Similarity 0.7237 NPC166424
Intermediate Similarity 0.7237 NPC146373
Intermediate Similarity 0.7237 NPC245244
Intermediate Similarity 0.7235 NPC311276
Intermediate Similarity 0.7235 NPC478182
Intermediate Similarity 0.7235 NPC149265
Intermediate Similarity 0.7225 NPC82331
Intermediate Similarity 0.7219 NPC215584
Intermediate Similarity 0.7219 NPC44773
Intermediate Similarity 0.7219 NPC131718
Intermediate Similarity 0.7216 NPC11126
Intermediate Similarity 0.72 NPC280852
Intermediate Similarity 0.72 NPC474958
Intermediate Similarity 0.7193 NPC274229
Intermediate Similarity 0.719 NPC250361
Intermediate Similarity 0.7188 NPC104483
Intermediate Similarity 0.7161 NPC473587
Intermediate Similarity 0.716 NPC230869
Intermediate Similarity 0.7159 NPC240088
Intermediate Similarity 0.7159 NPC473380
Intermediate Similarity 0.7151 NPC54988
Intermediate Similarity 0.7143 NPC37423
Intermediate Similarity 0.7143 NPC275305
Intermediate Similarity 0.7135 NPC40779
Intermediate Similarity 0.7125 NPC169433
Intermediate Similarity 0.7119 NPC265710
Intermediate Similarity 0.7115 NPC475428
Intermediate Similarity 0.7114 NPC91958
Intermediate Similarity 0.711 NPC63751
Intermediate Similarity 0.7101 NPC129721
Intermediate Similarity 0.7097 NPC473762
Intermediate Similarity 0.7095 NPC148140
Intermediate Similarity 0.7093 NPC17751
Intermediate Similarity 0.7093 NPC280864
Intermediate Similarity 0.7091 NPC21605
Intermediate Similarity 0.7086 NPC314603
Intermediate Similarity 0.7079 NPC16659
Intermediate Similarity 0.707 NPC475450
Intermediate Similarity 0.707 NPC179365
Intermediate Similarity 0.7069 NPC116961
Intermediate Similarity 0.7069 NPC91895
Intermediate Similarity 0.7069 NPC97343
Intermediate Similarity 0.7063 NPC471312
Intermediate Similarity 0.7062 NPC14113
Intermediate Similarity 0.7062 NPC68354
Intermediate Similarity 0.7062 NPC84827
Intermediate Similarity 0.7062 NPC145885
Intermediate Similarity 0.7059 NPC474880
Intermediate Similarity 0.7059 NPC221786
Intermediate Similarity 0.7059 NPC475990
Intermediate Similarity 0.7056 NPC228835
Intermediate Similarity 0.7052 NPC478183
Intermediate Similarity 0.7052 NPC56233
Intermediate Similarity 0.7047 NPC81561
Intermediate Similarity 0.7047 NPC240136
Intermediate Similarity 0.7047 NPC471402
Intermediate Similarity 0.7047 NPC297486
Intermediate Similarity 0.7045 NPC469938
Intermediate Similarity 0.7035 NPC102423
Intermediate Similarity 0.7035 NPC194640
Intermediate Similarity 0.7029 NPC470498
Intermediate Similarity 0.7022 NPC176199
Intermediate Similarity 0.7022 NPC215795
Intermediate Similarity 0.7011 NPC201700
Intermediate Similarity 0.7006 NPC267885
Intermediate Similarity 0.7006 NPC33421
Intermediate Similarity 0.7 NPC143603
Remote Similarity 0.6987 NPC89490
Remote Similarity 0.6978 NPC94752
Remote Similarity 0.6971 NPC32534
Remote Similarity 0.6949 NPC203468
Remote Similarity 0.6949 NPC471579
Remote Similarity 0.6949 NPC149155
Remote Similarity 0.6949 NPC317054
Remote Similarity 0.6949 NPC110500
Remote Similarity 0.6948 NPC476322
Remote Similarity 0.6946 NPC2272
Remote Similarity 0.6944 NPC233936
Remote Similarity 0.6944 NPC470677

Drug Structure

External Identifiers

TTD   DNC003705
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3045227
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  226.07
ALogP  0.4998
MLogP  2.23
XLogP  2.217
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  30.95
RO5 Violation  0