NPASS drugs

Drug Information

Drug ID:	NPD7714
Drug Name:	Fexofenadine Hydrochloride
Molecular Formula:	C32H39NO4.ClH
Canonical SMILES:	OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C.Cl
Standard InCHI:	InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
Standard InCHIKey:	RRJFVPUCXDGFJB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7714

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	96
0.1-0.2	548
0.2-0.3	1289
0.3-0.4	3218
0.4-0.5	10319
0.5-0.6	13138
0.6-0.7	2177
0.7-0.8	104
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	NPC313663
Intermediate Similarity	0.791	NPC285394
Intermediate Similarity	0.7846	NPC212891
Intermediate Similarity	0.7746	NPC316906
Intermediate Similarity	0.7717	NPC292758
Intermediate Similarity	0.7717	NPC65855
Intermediate Similarity	0.7717	NPC158854
Intermediate Similarity	0.7664	NPC65310
Intermediate Similarity	0.7656	NPC475002
Intermediate Similarity	0.7656	NPC95126
Intermediate Similarity	0.763	NPC317474
Intermediate Similarity	0.763	NPC213126
Intermediate Similarity	0.763	NPC169485
Intermediate Similarity	0.763	NPC84281
Intermediate Similarity	0.763	NPC369
Intermediate Similarity	0.763	NPC291027
Intermediate Similarity	0.763	NPC293831
Intermediate Similarity	0.7597	NPC471188
Intermediate Similarity	0.7519	NPC45794
Intermediate Similarity	0.7481	NPC234337
Intermediate Similarity	0.7481	NPC133389
Intermediate Similarity	0.7481	NPC183339
Intermediate Similarity	0.7444	NPC105141
Intermediate Similarity	0.7444	NPC242764
Intermediate Similarity	0.7424	NPC221275
Intermediate Similarity	0.7391	NPC473938
Intermediate Similarity	0.7376	NPC69496
Intermediate Similarity	0.7357	NPC470753
Intermediate Similarity	0.7357	NPC253681
Intermediate Similarity	0.7357	NPC473220
Intermediate Similarity	0.7344	NPC142326
Intermediate Similarity	0.7344	NPC94751
Intermediate Similarity	0.7325	NPC476750
Intermediate Similarity	0.7312	NPC476749
Intermediate Similarity	0.7305	NPC51448
Intermediate Similarity	0.7305	NPC115797
Intermediate Similarity	0.7286	NPC470765
Intermediate Similarity	0.7286	NPC275576
Intermediate Similarity	0.7279	NPC150712
Intermediate Similarity	0.7267	NPC328824
Intermediate Similarity	0.7266	NPC85511
Intermediate Similarity	0.7266	NPC77691
Intermediate Similarity	0.7248	NPC473922
Intermediate Similarity	0.7246	NPC167323
Intermediate Similarity	0.7246	NPC269923
Intermediate Similarity	0.7241	NPC475318
Intermediate Similarity	0.7241	NPC474855
Intermediate Similarity	0.7241	NPC9687
Intermediate Similarity	0.7241	NPC118099
Intermediate Similarity	0.7241	NPC49577
Intermediate Similarity	0.7241	NPC151706
Intermediate Similarity	0.7241	NPC293377
Intermediate Similarity	0.7241	NPC76785
Intermediate Similarity	0.7241	NPC260045
Intermediate Similarity	0.7241	NPC475598
Intermediate Similarity	0.7241	NPC474811
Intermediate Similarity	0.7241	NPC90194
Intermediate Similarity	0.7241	NPC474787
Intermediate Similarity	0.7241	NPC476102
Intermediate Similarity	0.7241	NPC273907
Intermediate Similarity	0.7241	NPC79465
Intermediate Similarity	0.7234	NPC169913
Intermediate Similarity	0.7234	NPC199738
Intermediate Similarity	0.7234	NPC210950
Intermediate Similarity	0.7226	NPC190663
Intermediate Similarity	0.7222	NPC233910
Intermediate Similarity	0.7222	NPC245836
Intermediate Similarity	0.7214	NPC474847
Intermediate Similarity	0.7214	NPC4974
Intermediate Similarity	0.7206	NPC254233
Intermediate Similarity	0.7203	NPC183722
Intermediate Similarity	0.7194	NPC273336
Intermediate Similarity	0.7194	NPC182333
Intermediate Similarity	0.7192	NPC478140
Intermediate Similarity	0.7192	NPC471864
Intermediate Similarity	0.7171	NPC94602
Intermediate Similarity	0.7152	NPC475578
Intermediate Similarity	0.7132	NPC471186
Intermediate Similarity	0.7123	NPC475627
Intermediate Similarity	0.7123	NPC18982
Intermediate Similarity	0.7123	NPC475457
Intermediate Similarity	0.7123	NPC473360
Intermediate Similarity	0.7123	NPC475346
Intermediate Similarity	0.7123	NPC203486
Intermediate Similarity	0.7122	NPC160493
Intermediate Similarity	0.7113	NPC5486
Intermediate Similarity	0.7109	NPC19856
Intermediate Similarity	0.7103	NPC244866
Intermediate Similarity	0.7097	NPC275839
Intermediate Similarity	0.7095	NPC153007
Intermediate Similarity	0.7095	NPC262324
Intermediate Similarity	0.707	NPC93343
Intermediate Similarity	0.7059	NPC476757
Intermediate Similarity	0.7055	NPC132847
Intermediate Similarity	0.705	NPC472981
Intermediate Similarity	0.7029	NPC472708
Intermediate Similarity	0.7027	NPC472804
Intermediate Similarity	0.7023	NPC27252
Intermediate Similarity	0.7023	NPC472979
Intermediate Similarity	0.7021	NPC307020
Intermediate Similarity	0.7007	NPC48929
Intermediate Similarity	0.7007	NPC126516
Intermediate Similarity	0.7	NPC105899
Intermediate Similarity	0.7	NPC26285
Intermediate Similarity	0.7	NPC79921
Remote Similarity	0.6993	NPC89923
Remote Similarity	0.6993	NPC71933
Remote Similarity	0.6993	NPC239990
Remote Similarity	0.6993	NPC472556
Remote Similarity	0.6993	NPC105114
Remote Similarity	0.6993	NPC152850
Remote Similarity	0.6992	NPC133308
Remote Similarity	0.698	NPC249817
Remote Similarity	0.698	NPC243893
Remote Similarity	0.6978	NPC470585
Remote Similarity	0.6972	NPC47667
Remote Similarity	0.697	NPC159767
Remote Similarity	0.697	NPC155506
Remote Similarity	0.6966	NPC126859
Remote Similarity	0.6966	NPC259665
Remote Similarity	0.6966	NPC89769
Remote Similarity	0.6962	NPC217801
Remote Similarity	0.6954	NPC224491
Remote Similarity	0.6954	NPC475128
Remote Similarity	0.6953	NPC225079
Remote Similarity	0.6953	NPC128248
Remote Similarity	0.6953	NPC469481
Remote Similarity	0.6953	NPC136810
Remote Similarity	0.6953	NPC133809
Remote Similarity	0.695	NPC472415
Remote Similarity	0.6944	NPC472413
Remote Similarity	0.6944	NPC40488
Remote Similarity	0.6944	NPC116057
Remote Similarity	0.694	NPC66208
Remote Similarity	0.694	NPC471189
Remote Similarity	0.6939	NPC90693
Remote Similarity	0.6939	NPC64897
Remote Similarity	0.6933	NPC22676
Remote Similarity	0.6933	NPC198621
Remote Similarity	0.6933	NPC475482
Remote Similarity	0.6933	NPC239770
Remote Similarity	0.6933	NPC216940
Remote Similarity	0.6928	NPC475122
Remote Similarity	0.6923	NPC137416
Remote Similarity	0.6923	NPC136453
Remote Similarity	0.6918	NPC42423
Remote Similarity	0.6918	NPC257390
Remote Similarity	0.6918	NPC246913
Remote Similarity	0.6914	NPC253738
Remote Similarity	0.6913	NPC279463
Remote Similarity	0.6913	NPC281104
Remote Similarity	0.6913	NPC477874
Remote Similarity	0.6913	NPC173569
Remote Similarity	0.6913	NPC472374
Remote Similarity	0.6913	NPC472372
Remote Similarity	0.6912	NPC186933
Remote Similarity	0.6906	NPC42657
Remote Similarity	0.6901	NPC307139
Remote Similarity	0.6899	NPC304873
Remote Similarity	0.6894	NPC472980
Remote Similarity	0.6894	NPC249811
Remote Similarity	0.6892	NPC329913
Remote Similarity	0.689	NPC30171
Remote Similarity	0.6883	NPC476973
Remote Similarity	0.6883	NPC472571
Remote Similarity	0.6883	NPC177940
Remote Similarity	0.6883	NPC473088
Remote Similarity	0.6883	NPC472572
Remote Similarity	0.6883	NPC158663
Remote Similarity	0.6883	NPC174982
Remote Similarity	0.6883	NPC470157
Remote Similarity	0.6883	NPC29704
Remote Similarity	0.6883	NPC472575
Remote Similarity	0.6883	NPC184817
Remote Similarity	0.6883	NPC171525
Remote Similarity	0.6883	NPC96903
Remote Similarity	0.6883	NPC200471
Remote Similarity	0.6883	NPC70403
Remote Similarity	0.6883	NPC470159
Remote Similarity	0.6883	NPC472568
Remote Similarity	0.6883	NPC469349
Remote Similarity	0.6883	NPC471104
Remote Similarity	0.6875	NPC190849
Remote Similarity	0.6875	NPC171007
Remote Similarity	0.687	NPC243601
Remote Similarity	0.6863	NPC477468
Remote Similarity	0.6863	NPC163087
Remote Similarity	0.6863	NPC91703
Remote Similarity	0.6861	NPC9274
Remote Similarity	0.6859	NPC266265
Remote Similarity	0.6859	NPC92293
Remote Similarity	0.6859	NPC270590
Remote Similarity	0.6859	NPC301556
Remote Similarity	0.6859	NPC471101
Remote Similarity	0.6857	NPC478016
Remote Similarity	0.6857	NPC80150
Remote Similarity	0.6857	NPC478014
Remote Similarity	0.6857	NPC172769
Remote Similarity	0.6857	NPC166521
Remote Similarity	0.6857	NPC184195

Drug Structure

NPD7714 OpenBabel08211712032D 41 43 0 0 1 0 0 0 0 0999 V2000 3.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0000 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 -3.5764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 33 1 0 0 0 0 22 33 1 0 0 0 0 23 33 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 32 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 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	501.29
ALogP	-1.9916
MLogP	4.43
XLogP	8.403
HDA	5
HBD	3
Rotatable Bonds	15
TPSA	81
RO5 Violation	1