Drug Information

Drug ID:  NPD3896
Drug Name:  Escitalopram Oxalate
Molecular Formula:  C20H21FN2O.C2H2O4
Canonical SMILES:  OC(=O)C(=O)O.N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
Standard InCHIKey:  KTGRHKOEFSJQNS-BDQAORGHSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3896

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 NPC316896
Intermediate Similarity 0.7607 NPC316797
Intermediate Similarity 0.7167 NPC245927
Remote Similarity 0.6917 NPC321133
Remote Similarity 0.685 NPC65855
Remote Similarity 0.685 NPC292758
Remote Similarity 0.685 NPC273837
Remote Similarity 0.6829 NPC154905
Remote Similarity 0.6829 NPC60373
Remote Similarity 0.6774 NPC19856
Remote Similarity 0.6744 NPC269340
Remote Similarity 0.6736 NPC42793
Remote Similarity 0.6736 NPC167944
Remote Similarity 0.6736 NPC231884
Remote Similarity 0.6723 NPC128645
Remote Similarity 0.6719 NPC24777
Remote Similarity 0.6715 NPC328267
Remote Similarity 0.6711 NPC145304
Remote Similarity 0.6692 NPC45794
Remote Similarity 0.6667 NPC232958
Remote Similarity 0.6644 NPC44649
Remote Similarity 0.6643 NPC325568
Remote Similarity 0.6642 NPC254233
Remote Similarity 0.6641 NPC169616
Remote Similarity 0.6637 NPC165212
Remote Similarity 0.6623 NPC90844
Remote Similarity 0.6623 NPC253883
Remote Similarity 0.6623 NPC95075
Remote Similarity 0.6613 NPC228400
Remote Similarity 0.6613 NPC214200
Remote Similarity 0.6609 NPC95429
Remote Similarity 0.6591 NPC221275
Remote Similarity 0.6591 NPC474095
Remote Similarity 0.6579 NPC106313
Remote Similarity 0.6562 NPC27252
Remote Similarity 0.6562 NPC472980
Remote Similarity 0.6562 NPC472979
Remote Similarity 0.6554 NPC470925
Remote Similarity 0.6544 NPC289432
Remote Similarity 0.6544 NPC988
Remote Similarity 0.6541 NPC283169
Remote Similarity 0.6536 NPC211296
Remote Similarity 0.6536 NPC219162
Remote Similarity 0.6535 NPC243601
Remote Similarity 0.6535 NPC471133
Remote Similarity 0.651 NPC473922
Remote Similarity 0.6496 NPC144547
Remote Similarity 0.6496 NPC212559
Remote Similarity 0.6471 NPC1793
Remote Similarity 0.6471 NPC199567
Remote Similarity 0.6458 NPC118419
Remote Similarity 0.6458 NPC3202
Remote Similarity 0.6458 NPC313663
Remote Similarity 0.6457 NPC315794
Remote Similarity 0.6449 NPC109151
Remote Similarity 0.6449 NPC26285
Remote Similarity 0.6444 NPC25648
Remote Similarity 0.6443 NPC323204
Remote Similarity 0.6424 NPC475578
Remote Similarity 0.6423 NPC238861
Remote Similarity 0.6423 NPC233923
Remote Similarity 0.6423 NPC146673
Remote Similarity 0.6423 NPC77000
Remote Similarity 0.6415 NPC477080
Remote Similarity 0.6414 NPC132847
Remote Similarity 0.6412 NPC133308
Remote Similarity 0.641 NPC474354
Remote Similarity 0.641 NPC26601
Remote Similarity 0.6405 NPC144863
Remote Similarity 0.6403 NPC471314
Remote Similarity 0.6403 NPC471315
Remote Similarity 0.6391 NPC123175
Remote Similarity 0.6391 NPC176730
Remote Similarity 0.6385 NPC64642
Remote Similarity 0.6385 NPC472982
Remote Similarity 0.6385 NPC149455
Remote Similarity 0.6383 NPC124030
Remote Similarity 0.6376 NPC314682
Remote Similarity 0.637 NPC312105
Remote Similarity 0.637 NPC242764
Remote Similarity 0.637 NPC105141
Remote Similarity 0.6364 NPC470723
Remote Similarity 0.6364 NPC130941
Remote Similarity 0.6364 NPC283079
Remote Similarity 0.6357 NPC255253
Remote Similarity 0.6356 NPC474211
Remote Similarity 0.635 NPC238582
Remote Similarity 0.6349 NPC289117
Remote Similarity 0.6349 NPC469481
Remote Similarity 0.6343 NPC228936
Remote Similarity 0.634 NPC476757
Remote Similarity 0.6336 NPC158854
Remote Similarity 0.6333 NPC188163
Remote Similarity 0.6333 NPC474915
Remote Similarity 0.6333 NPC213206
Remote Similarity 0.6333 NPC328750
Remote Similarity 0.6329 NPC76079
Remote Similarity 0.6327 NPC11147
Remote Similarity 0.6325 NPC168855
Remote Similarity 0.6323 NPC92541
Remote Similarity 0.6319 NPC89769
Remote Similarity 0.6319 NPC126859
Remote Similarity 0.6319 NPC259665
Remote Similarity 0.6316 NPC328824
Remote Similarity 0.6311 NPC314690
Remote Similarity 0.6309 NPC210086
Remote Similarity 0.6304 NPC263835
Remote Similarity 0.6304 NPC103916
Remote Similarity 0.6303 NPC211237
Remote Similarity 0.6301 NPC90693
Remote Similarity 0.6301 NPC64897
Remote Similarity 0.6299 NPC327226
Remote Similarity 0.6296 NPC233650
Remote Similarity 0.6296 NPC135730
Remote Similarity 0.6294 NPC66177
Remote Similarity 0.6294 NPC8305
Remote Similarity 0.6294 NPC40488
Remote Similarity 0.6294 NPC172403
Remote Similarity 0.6294 NPC268763
Remote Similarity 0.6279 NPC211551
Remote Similarity 0.6269 NPC307651
Remote Similarity 0.6268 NPC9180
Remote Similarity 0.6268 NPC100402
Remote Similarity 0.6259 NPC129176
Remote Similarity 0.6258 NPC134858
Remote Similarity 0.6258 NPC475959
Remote Similarity 0.625 NPC33900
Remote Similarity 0.625 NPC304760
Remote Similarity 0.625 NPC234305
Remote Similarity 0.6242 NPC81733
Remote Similarity 0.6242 NPC193528
Remote Similarity 0.6242 NPC326316
Remote Similarity 0.6241 NPC111108
Remote Similarity 0.6241 NPC471188
Remote Similarity 0.6241 NPC307139
Remote Similarity 0.6241 NPC217277
Remote Similarity 0.6241 NPC51079
Remote Similarity 0.624 NPC33168
Remote Similarity 0.6232 NPC43275
Remote Similarity 0.623 NPC79917
Remote Similarity 0.623 NPC119631
Remote Similarity 0.623 NPC220596
Remote Similarity 0.6226 NPC244112
Remote Similarity 0.6224 NPC5486
Remote Similarity 0.6218 NPC93843
Remote Similarity 0.6216 NPC478140
Remote Similarity 0.6207 NPC160193
Remote Similarity 0.6204 NPC476266
Remote Similarity 0.6203 NPC114124
Remote Similarity 0.6202 NPC150254
Remote Similarity 0.6202 NPC226778
Remote Similarity 0.6202 NPC241224
Remote Similarity 0.6202 NPC472221
Remote Similarity 0.6202 NPC472222
Remote Similarity 0.6202 NPC147000
Remote Similarity 0.6202 NPC304761
Remote Similarity 0.6202 NPC238696
Remote Similarity 0.6202 NPC56168
Remote Similarity 0.6197 NPC61685
Remote Similarity 0.6195 NPC110264
Remote Similarity 0.6194 NPC13784
Remote Similarity 0.6194 NPC128368
Remote Similarity 0.619 NPC475954
Remote Similarity 0.6188 NPC235460
Remote Similarity 0.6188 NPC180756
Remote Similarity 0.6188 NPC323443
Remote Similarity 0.6187 NPC326232
Remote Similarity 0.6183 NPC186469
Remote Similarity 0.6182 NPC150879
Remote Similarity 0.6182 NPC210140
Remote Similarity 0.6181 NPC100129
Remote Similarity 0.6174 NPC281104
Remote Similarity 0.6173 NPC232924
Remote Similarity 0.6173 NPC266753
Remote Similarity 0.6173 NPC306902
Remote Similarity 0.6173 NPC160298
Remote Similarity 0.6173 NPC477559
Remote Similarity 0.6172 NPC300166
Remote Similarity 0.617 NPC150026
Remote Similarity 0.617 NPC152946
Remote Similarity 0.6169 NPC185838
Remote Similarity 0.6169 NPC130926
Remote Similarity 0.6165 NPC95126
Remote Similarity 0.6165 NPC475002
Remote Similarity 0.6165 NPC210089
Remote Similarity 0.6165 NPC132720
Remote Similarity 0.616 NPC21959
Remote Similarity 0.6159 NPC63010
Remote Similarity 0.6154 NPC117115
Remote Similarity 0.6154 NPC65310
Remote Similarity 0.6149 NPC76785
Remote Similarity 0.6149 NPC476102
Remote Similarity 0.6149 NPC260045
Remote Similarity 0.6149 NPC9687
Remote Similarity 0.6149 NPC475598
Remote Similarity 0.6149 NPC273907
Remote Similarity 0.6149 NPC474787
Remote Similarity 0.6149 NPC474811
Remote Similarity 0.6149 NPC90194
Remote Similarity 0.6149 NPC118099

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  324.16
ALogP  0.284
MLogP  3.22
XLogP  3.956
HDA  3
HBD  0
Rotatable Bonds  8
TPSA  36.26
RO5 Violation  0