NPASS drugs

Drug Information

Drug ID:	NPD7907
Drug Name:	Naloxegol
Molecular Formula:	C34H53NO11
Canonical SMILES:	COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC=C)ccc1O)O
Standard InCHI:	InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1
Standard InCHIKey:	XNKCCCKFOQNXKV-ZRSCBOBOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7907

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	284
0.1-0.2	1229
0.2-0.3	2977
0.3-0.4	7289
0.4-0.5	6076
0.5-0.6	5745
0.6-0.7	6755
0.7-0.8	516
0.8-0.85	4
0.85-0.9	15
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
High Similarity	0.8939	NPC97086
High Similarity	0.8939	NPC67346
High Similarity	0.8844	NPC243483
High Similarity	0.8844	NPC43069
High Similarity	0.8844	NPC140577
High Similarity	0.8844	NPC232533
High Similarity	0.8794	NPC201055
High Similarity	0.8794	NPC254045
High Similarity	0.8794	NPC151470
High Similarity	0.8794	NPC64576
High Similarity	0.8636	NPC174783
High Similarity	0.8593	NPC66909
High Similarity	0.8578	NPC157958
High Similarity	0.8529	NPC126211
High Similarity	0.8515	NPC311781
Intermediate Similarity	0.8209	NPC196231
Intermediate Similarity	0.8191	NPC214629
Intermediate Similarity	0.804	NPC298339
Intermediate Similarity	0.8029	NPC244191
Intermediate Similarity	0.795	NPC115906
Intermediate Similarity	0.7943	NPC286135
Intermediate Similarity	0.7923	NPC293624
Intermediate Similarity	0.7882	NPC162694
Intermediate Similarity	0.7874	NPC279665
Intermediate Similarity	0.7861	NPC305847
Intermediate Similarity	0.7844	NPC82056
Intermediate Similarity	0.7822	NPC302449
Intermediate Similarity	0.7816	NPC94499
Intermediate Similarity	0.7751	NPC83019
Intermediate Similarity	0.7746	NPC80472
Intermediate Similarity	0.7703	NPC204580
Intermediate Similarity	0.7699	NPC211215
Intermediate Similarity	0.7671	NPC38964
Intermediate Similarity	0.7632	NPC316292
Intermediate Similarity	0.7626	NPC124657
Intermediate Similarity	0.7576	NPC3375
Intermediate Similarity	0.7576	NPC255607
Intermediate Similarity	0.7571	NPC33256
Intermediate Similarity	0.7559	NPC316164
Intermediate Similarity	0.7546	NPC326895
Intermediate Similarity	0.7537	NPC35680
Intermediate Similarity	0.7533	NPC315914
Intermediate Similarity	0.7512	NPC476495
Intermediate Similarity	0.7512	NPC94687
Intermediate Similarity	0.7512	NPC106840
Intermediate Similarity	0.75	NPC44040
Intermediate Similarity	0.75	NPC476500
Intermediate Similarity	0.7478	NPC185031
Intermediate Similarity	0.7465	NPC314596
Intermediate Similarity	0.7452	NPC8927
Intermediate Similarity	0.743	NPC474427
Intermediate Similarity	0.7424	NPC226428
Intermediate Similarity	0.7421	NPC315253
Intermediate Similarity	0.7419	NPC314946
Intermediate Similarity	0.7418	NPC46744
Intermediate Similarity	0.7418	NPC14622
Intermediate Similarity	0.7418	NPC70290
Intermediate Similarity	0.7418	NPC124302
Intermediate Similarity	0.7418	NPC73020
Intermediate Similarity	0.7418	NPC215098
Intermediate Similarity	0.7416	NPC141440
Intermediate Similarity	0.7397	NPC46990
Intermediate Similarity	0.7397	NPC476496
Intermediate Similarity	0.7391	NPC221820
Intermediate Similarity	0.7371	NPC475713
Intermediate Similarity	0.7371	NPC474432
Intermediate Similarity	0.7368	NPC228209
Intermediate Similarity	0.7361	NPC2173
Intermediate Similarity	0.7361	NPC202771
Intermediate Similarity	0.7361	NPC119818
Intermediate Similarity	0.7361	NPC328700
Intermediate Similarity	0.7356	NPC104682
Intermediate Similarity	0.7356	NPC476273
Intermediate Similarity	0.7353	NPC288813
Intermediate Similarity	0.7349	NPC120671
Intermediate Similarity	0.7349	NPC226652
Intermediate Similarity	0.7349	NPC314100
Intermediate Similarity	0.7349	NPC72788
Intermediate Similarity	0.7343	NPC478050
Intermediate Similarity	0.7343	NPC98943
Intermediate Similarity	0.734	NPC477517
Intermediate Similarity	0.7333	NPC476170
Intermediate Similarity	0.733	NPC475080
Intermediate Similarity	0.7327	NPC476822
Intermediate Similarity	0.7321	NPC475180
Intermediate Similarity	0.7321	NPC295531
Intermediate Similarity	0.7317	NPC472276
Intermediate Similarity	0.7308	NPC23553
Intermediate Similarity	0.7308	NPC77179
Intermediate Similarity	0.7304	NPC193222
Intermediate Similarity	0.7304	NPC129578
Intermediate Similarity	0.7304	NPC150131
Intermediate Similarity	0.7295	NPC475398
Intermediate Similarity	0.7291	NPC472277
Intermediate Similarity	0.7286	NPC475148
Intermediate Similarity	0.7286	NPC182693
Intermediate Similarity	0.7286	NPC475656
Intermediate Similarity	0.7282	NPC121333
Intermediate Similarity	0.7282	NPC169018
Intermediate Similarity	0.7282	NPC118128
Intermediate Similarity	0.7273	NPC180756
Intermediate Similarity	0.7273	NPC244903
Intermediate Similarity	0.7273	NPC323443
Intermediate Similarity	0.7273	NPC475566
Intermediate Similarity	0.7268	NPC242395
Intermediate Similarity	0.7268	NPC152477
Intermediate Similarity	0.7268	NPC165456
Intermediate Similarity	0.7264	NPC240808
Intermediate Similarity	0.7264	NPC226708
Intermediate Similarity	0.726	NPC473562
Intermediate Similarity	0.7255	NPC476056
Intermediate Similarity	0.7255	NPC170245
Intermediate Similarity	0.7255	NPC476255
Intermediate Similarity	0.7255	NPC62444
Intermediate Similarity	0.725	NPC475780
Intermediate Similarity	0.7246	NPC476258
Intermediate Similarity	0.7246	NPC309692
Intermediate Similarity	0.7246	NPC30550
Intermediate Similarity	0.7246	NPC329816
Intermediate Similarity	0.7246	NPC304837
Intermediate Similarity	0.7246	NPC470942
Intermediate Similarity	0.7246	NPC310794
Intermediate Similarity	0.7246	NPC469393
Intermediate Similarity	0.7243	NPC60848
Intermediate Similarity	0.7241	NPC205265
Intermediate Similarity	0.7241	NPC476931
Intermediate Similarity	0.7241	NPC284842
Intermediate Similarity	0.7241	NPC475985
Intermediate Similarity	0.7241	NPC472281
Intermediate Similarity	0.7241	NPC18100
Intermediate Similarity	0.7241	NPC475055
Intermediate Similarity	0.7238	NPC18306
Intermediate Similarity	0.7233	NPC131866
Intermediate Similarity	0.7233	NPC313717
Intermediate Similarity	0.7233	NPC315306
Intermediate Similarity	0.7232	NPC473746
Intermediate Similarity	0.7228	NPC35345
Intermediate Similarity	0.7227	NPC11708
Intermediate Similarity	0.7225	NPC246877
Intermediate Similarity	0.7225	NPC233978
Intermediate Similarity	0.7222	NPC207239
Intermediate Similarity	0.7222	NPC160113
Intermediate Similarity	0.7222	NPC476220
Intermediate Similarity	0.722	NPC283041
Intermediate Similarity	0.722	NPC218226
Intermediate Similarity	0.722	NPC227683
Intermediate Similarity	0.7212	NPC245975
Intermediate Similarity	0.7212	NPC149285
Intermediate Similarity	0.7212	NPC27887
Intermediate Similarity	0.7212	NPC99179
Intermediate Similarity	0.7212	NPC289244
Intermediate Similarity	0.7212	NPC287243
Intermediate Similarity	0.7212	NPC227906
Intermediate Similarity	0.7209	NPC24228
Intermediate Similarity	0.7206	NPC234052
Intermediate Similarity	0.7206	NPC475888
Intermediate Similarity	0.7206	NPC224280
Intermediate Similarity	0.7206	NPC191930
Intermediate Similarity	0.7206	NPC326520
Intermediate Similarity	0.7206	NPC293319
Intermediate Similarity	0.7206	NPC62261
Intermediate Similarity	0.7206	NPC473286
Intermediate Similarity	0.7204	NPC246153
Intermediate Similarity	0.7204	NPC150977
Intermediate Similarity	0.7198	NPC476159
Intermediate Similarity	0.7196	NPC30182
Intermediate Similarity	0.7196	NPC473589
Intermediate Similarity	0.7196	NPC478091
Intermediate Similarity	0.7196	NPC478092
Intermediate Similarity	0.7192	NPC472964
Intermediate Similarity	0.7192	NPC201800
Intermediate Similarity	0.7189	NPC313274
Intermediate Similarity	0.7184	NPC473096
Intermediate Similarity	0.7184	NPC473095
Intermediate Similarity	0.7183	NPC63152
Intermediate Similarity	0.7178	NPC472961
Intermediate Similarity	0.7178	NPC472962
Intermediate Similarity	0.7177	NPC8127
Intermediate Similarity	0.7177	NPC49667
Intermediate Similarity	0.7171	NPC471213
Intermediate Similarity	0.7171	NPC43319
Intermediate Similarity	0.7171	NPC191012
Intermediate Similarity	0.7171	NPC263212
Intermediate Similarity	0.7171	NPC39091
Intermediate Similarity	0.7171	NPC20237
Intermediate Similarity	0.717	NPC469437
Intermediate Similarity	0.717	NPC208890
Intermediate Similarity	0.7168	NPC180210
Intermediate Similarity	0.7168	NPC328856
Intermediate Similarity	0.7168	NPC314914
Intermediate Similarity	0.7168	NPC321226
Intermediate Similarity	0.7168	NPC478047
Intermediate Similarity	0.7168	NPC478046
Intermediate Similarity	0.7163	NPC277510
Intermediate Similarity	0.7163	NPC473834
Intermediate Similarity	0.7163	NPC471969
Intermediate Similarity	0.7163	NPC476640
Intermediate Similarity	0.7163	NPC327005
Intermediate Similarity	0.7163	NPC291305
Intermediate Similarity	0.7163	NPC82217

Drug Structure

NPD7907 OpenBabel08211712032D 48 52 0 0 1 0 0 0 0 0999 V2000 -3.3791 -5.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 14.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -5.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -5.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 -6.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -3.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 13.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 12.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 10.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 9.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 7.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 5.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 4.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -4.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -4.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -4.1253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3092 -3.4934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8296 -4.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -4.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0864 -4.3006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5035 -3.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5384 -4.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -7.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 13.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 11.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 8.7089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 6.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 3.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 0.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -1.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -4.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -5.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -8.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 38 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 35 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 28 45 1 6 0 0 0 29 34 1 6 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 6 0 0 0 32 46 1 0 0 0 0 33 34 1 1 0 0 0 34 37 1 1 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003360; DIB006680
DrugBank	DB09049
ChEMBL	CHEMBL2219418
IUPHAR/BPS	7539
PharmaGKB
KEGG Drug	D10479
PubChem CID	56959087
ChEBI	82975
CAS Number	854601-70-0

Drug Properties

Molecular Weight	651.36
ALogP	-1.3566
MLogP	3.88
XLogP	-0.74
HDA	12
HBD	2
Rotatable Bonds	27
TPSA	126.77
RO5 Violation	2