NPASS drugs

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.

Range	Similarity Score Range
0-0.1	136
0.1-0.2	982
0.2-0.3	2637
0.3-0.4	9293
0.4-0.5	10868
0.5-0.6	6601
0.6-0.7	370
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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

NPD3896 OpenBabel08211704332D 32 33 0 0 1 0 0 0 0 0999 V2000 4.9264 -7.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -7.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -5.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -3.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -4.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 -2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -3.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -3.9855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5245 -1.9855 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -6.9855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -4.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2565 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1225 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2565 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9886 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1225 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9886 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 22 3 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 10 1 1 0 0 0 20 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

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