NPASS drugs

Drug Information

Drug ID:	NPD5061
Drug Name:	Nebivolol Hydrochloride
Molecular Formula:	C22H25F2NO4.ClH
Canonical SMILES:	OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O.Cl
Standard InCHI:	InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H
Standard InCHIKey:	JWEXHQAEWHKGCW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5061

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	138
0.1-0.2	907
0.2-0.3	3086
0.3-0.4	9642
0.4-0.5	3702
0.5-0.6	8946
0.6-0.7	4313
0.7-0.8	150
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.8456	NPC136112
Intermediate Similarity	0.8456	NPC141739
Intermediate Similarity	0.8451	NPC231163
Intermediate Similarity	0.8451	NPC318591
Intermediate Similarity	0.8188	NPC320242
Intermediate Similarity	0.8175	NPC328267
Intermediate Similarity	0.7972	NPC247018
Intermediate Similarity	0.7972	NPC307123
Intermediate Similarity	0.7972	NPC97870
Intermediate Similarity	0.7905	NPC204546
Intermediate Similarity	0.7421	NPC477564
Intermediate Similarity	0.7421	NPC2295
Intermediate Similarity	0.7376	NPC321133
Intermediate Similarity	0.7267	NPC150670
Intermediate Similarity	0.7248	NPC103799
Intermediate Similarity	0.7239	NPC326801
Intermediate Similarity	0.7215	NPC471032
Intermediate Similarity	0.7215	NPC470935
Intermediate Similarity	0.7192	NPC167571
Intermediate Similarity	0.7192	NPC278552
Intermediate Similarity	0.7192	NPC207179
Intermediate Similarity	0.7188	NPC76213
Intermediate Similarity	0.7188	NPC277669
Intermediate Similarity	0.7185	NPC194034
Intermediate Similarity	0.7176	NPC329969
Intermediate Similarity	0.7172	NPC255253
Intermediate Similarity	0.7172	NPC474130
Intermediate Similarity	0.717	NPC207824
Intermediate Similarity	0.717	NPC60538
Intermediate Similarity	0.7162	NPC87224
Intermediate Similarity	0.7162	NPC222572
Intermediate Similarity	0.716	NPC39701
Intermediate Similarity	0.716	NPC5238
Intermediate Similarity	0.716	NPC249797
Intermediate Similarity	0.716	NPC2413
Intermediate Similarity	0.716	NPC278799
Intermediate Similarity	0.716	NPC184026
Intermediate Similarity	0.716	NPC127674
Intermediate Similarity	0.716	NPC172765
Intermediate Similarity	0.716	NPC469817
Intermediate Similarity	0.716	NPC54379
Intermediate Similarity	0.716	NPC108434
Intermediate Similarity	0.716	NPC204828
Intermediate Similarity	0.716	NPC110416
Intermediate Similarity	0.716	NPC189266
Intermediate Similarity	0.716	NPC475215
Intermediate Similarity	0.716	NPC295691
Intermediate Similarity	0.716	NPC276588
Intermediate Similarity	0.716	NPC193949
Intermediate Similarity	0.716	NPC207757
Intermediate Similarity	0.7153	NPC127389
Intermediate Similarity	0.7153	NPC290451
Intermediate Similarity	0.7152	NPC263064
Intermediate Similarity	0.7152	NPC115144
Intermediate Similarity	0.7152	NPC277857
Intermediate Similarity	0.7143	NPC189724
Intermediate Similarity	0.7143	NPC475836
Intermediate Similarity	0.7143	NPC83289
Intermediate Similarity	0.7143	NPC212850
Intermediate Similarity	0.7134	NPC313414
Intermediate Similarity	0.7133	NPC263835
Intermediate Similarity	0.7126	NPC195392
Intermediate Similarity	0.7124	NPC312770
Intermediate Similarity	0.7124	NPC41473
Intermediate Similarity	0.7124	NPC204848
Intermediate Similarity	0.7124	NPC14600
Intermediate Similarity	0.7124	NPC160607
Intermediate Similarity	0.7123	NPC95733
Intermediate Similarity	0.7123	NPC62101
Intermediate Similarity	0.7122	NPC26524
Intermediate Similarity	0.7119	NPC475754
Intermediate Similarity	0.7117	NPC29647
Intermediate Similarity	0.7117	NPC160931
Intermediate Similarity	0.7117	NPC37205
Intermediate Similarity	0.7115	NPC178466
Intermediate Similarity	0.7115	NPC63628
Intermediate Similarity	0.7108	NPC124433
Intermediate Similarity	0.7108	NPC293871
Intermediate Similarity	0.7105	NPC478085
Intermediate Similarity	0.7103	NPC46586
Intermediate Similarity	0.7103	NPC298486
Intermediate Similarity	0.7103	NPC204535
Intermediate Similarity	0.7103	NPC71090
Intermediate Similarity	0.7097	NPC323204
Intermediate Similarity	0.7091	NPC158900
Intermediate Similarity	0.7089	NPC245974
Intermediate Similarity	0.7083	NPC473875
Intermediate Similarity	0.7083	NPC318357
Intermediate Similarity	0.708	NPC474272
Intermediate Similarity	0.7078	NPC262328
Intermediate Similarity	0.7078	NPC211549
Intermediate Similarity	0.7078	NPC87777
Intermediate Similarity	0.7075	NPC29477
Intermediate Similarity	0.7073	NPC79328
Intermediate Similarity	0.707	NPC247298
Intermediate Similarity	0.7067	NPC326599
Intermediate Similarity	0.7067	NPC329595
Intermediate Similarity	0.7063	NPC114659
Intermediate Similarity	0.7063	NPC103379
Intermediate Similarity	0.7063	NPC163036
Intermediate Similarity	0.7063	NPC139699
Intermediate Similarity	0.7063	NPC477565
Intermediate Similarity	0.7059	NPC186469
Intermediate Similarity	0.7059	NPC164787
Intermediate Similarity	0.7059	NPC61946
Intermediate Similarity	0.7059	NPC79957
Intermediate Similarity	0.7055	NPC76465
Intermediate Similarity	0.7055	NPC307020
Intermediate Similarity	0.7055	NPC38761
Intermediate Similarity	0.7051	NPC108674
Intermediate Similarity	0.7051	NPC277331
Intermediate Similarity	0.7051	NPC100482
Intermediate Similarity	0.7048	NPC469479
Intermediate Similarity	0.7047	NPC274717
Intermediate Similarity	0.7047	NPC72529
Intermediate Similarity	0.7044	NPC210437
Intermediate Similarity	0.7044	NPC106295
Intermediate Similarity	0.7044	NPC51957
Intermediate Similarity	0.7044	NPC476144
Intermediate Similarity	0.7044	NPC16107
Intermediate Similarity	0.7044	NPC476151
Intermediate Similarity	0.7042	NPC137096
Intermediate Similarity	0.7039	NPC92805
Intermediate Similarity	0.7037	NPC203424
Intermediate Similarity	0.7037	NPC206372
Intermediate Similarity	0.7032	NPC477837
Intermediate Similarity	0.7032	NPC477838
Intermediate Similarity	0.703	NPC22014
Intermediate Similarity	0.7027	NPC134431
Intermediate Similarity	0.7027	NPC276212
Intermediate Similarity	0.7027	NPC156854
Intermediate Similarity	0.7024	NPC81247
Intermediate Similarity	0.7024	NPC35627
Intermediate Similarity	0.7024	NPC476573
Intermediate Similarity	0.7021	NPC213
Intermediate Similarity	0.7021	NPC10286
Intermediate Similarity	0.702	NPC162801
Intermediate Similarity	0.7018	NPC2314
Intermediate Similarity	0.7013	NPC193528
Intermediate Similarity	0.7013	NPC262585
Intermediate Similarity	0.7013	NPC306441
Intermediate Similarity	0.7013	NPC20829
Intermediate Similarity	0.7013	NPC16435
Intermediate Similarity	0.7013	NPC269091
Intermediate Similarity	0.7013	NPC18189
Intermediate Similarity	0.7013	NPC302701
Intermediate Similarity	0.7007	NPC109822
Intermediate Similarity	0.7007	NPC94276
Intermediate Similarity	0.7007	NPC48990
Intermediate Similarity	0.7007	NPC114901
Intermediate Similarity	0.7007	NPC293701
Intermediate Similarity	0.7006	NPC472353
Intermediate Similarity	0.7006	NPC475393
Intermediate Similarity	0.7	NPC7467
Intermediate Similarity	0.7	NPC5851
Intermediate Similarity	0.7	NPC86030
Remote Similarity	0.6994	NPC233926
Remote Similarity	0.6993	NPC117048
Remote Similarity	0.6993	NPC184269
Remote Similarity	0.6993	NPC283616
Remote Similarity	0.6993	NPC474214
Remote Similarity	0.6993	NPC124085
Remote Similarity	0.6986	NPC471314
Remote Similarity	0.6986	NPC188997
Remote Similarity	0.6986	NPC36016
Remote Similarity	0.6986	NPC100099
Remote Similarity	0.6986	NPC471315
Remote Similarity	0.698	NPC473993
Remote Similarity	0.6974	NPC261619
Remote Similarity	0.6974	NPC185604
Remote Similarity	0.6974	NPC126029
Remote Similarity	0.6974	NPC219876
Remote Similarity	0.6974	NPC61477
Remote Similarity	0.6974	NPC78770
Remote Similarity	0.6974	NPC15658
Remote Similarity	0.6972	NPC473556
Remote Similarity	0.6972	NPC301651
Remote Similarity	0.6971	NPC275132
Remote Similarity	0.6968	NPC299583
Remote Similarity	0.6968	NPC134260
Remote Similarity	0.6966	NPC11296
Remote Similarity	0.6966	NPC48490
Remote Similarity	0.6966	NPC82457
Remote Similarity	0.6966	NPC274661
Remote Similarity	0.6966	NPC175890
Remote Similarity	0.6966	NPC207613
Remote Similarity	0.6964	NPC209377
Remote Similarity	0.6964	NPC284183
Remote Similarity	0.6964	NPC4138
Remote Similarity	0.6964	NPC121275
Remote Similarity	0.6964	NPC169743
Remote Similarity	0.6959	NPC194519
Remote Similarity	0.6959	NPC103420
Remote Similarity	0.6959	NPC17809
Remote Similarity	0.6959	NPC102540
Remote Similarity	0.6959	NPC188022
Remote Similarity	0.6959	NPC285040
Remote Similarity	0.6954	NPC114102
Remote Similarity	0.6948	NPC112246
Remote Similarity	0.6948	NPC260898

Drug Structure

NPD5061 OpenBabel08211706322D 33 35 0 0 1 0 0 0 0 0999 V2000 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -1.9034 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 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	405.18
ALogP	-1.3194
MLogP	3.11
XLogP	3.146
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	70.95
RO5 Violation	0