NPASS drugs

Drug Information

Drug ID:	NPD4663
Drug Name:	Nalbuphine Hydrochloride
Molecular Formula:	C21H27NO4.ClH
Canonical SMILES:	O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CCC2)ccc1O)O.Cl
Standard InCHI:	InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1
Standard InCHIKey:	YZLZPSJXMWGIFH-BCXQGASESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4663

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	277
0.1-0.2	1147
0.2-0.3	2885
0.3-0.4	7719
0.4-0.5	5602
0.5-0.6	6745
0.6-0.7	5536
0.7-0.8	912
0.8-0.85	58
0.85-0.9	8
0.9-0.95	1
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	0.9017	NPC305847
High Similarity	0.8966	NPC302449
High Similarity	0.8876	NPC124657
High Similarity	0.8798	NPC201055
High Similarity	0.8798	NPC254045
High Similarity	0.8798	NPC151470
High Similarity	0.8798	NPC64576
High Similarity	0.8786	NPC329969
High Similarity	0.8579	NPC66909
Intermediate Similarity	0.8462	NPC323443
Intermediate Similarity	0.8462	NPC180756
Intermediate Similarity	0.8436	NPC248642
Intermediate Similarity	0.8427	NPC99179
Intermediate Similarity	0.8391	NPC205421
Intermediate Similarity	0.8391	NPC145832
Intermediate Similarity	0.8391	NPC81218
Intermediate Similarity	0.8391	NPC158376
Intermediate Similarity	0.8391	NPC12053
Intermediate Similarity	0.8391	NPC474931
Intermediate Similarity	0.8391	NPC306555
Intermediate Similarity	0.8391	NPC117188
Intermediate Similarity	0.8389	NPC156576
Intermediate Similarity	0.8324	NPC126284
Intermediate Similarity	0.8297	NPC214116
Intermediate Similarity	0.8276	NPC253043
Intermediate Similarity	0.8276	NPC196447
Intermediate Similarity	0.8276	NPC306843
Intermediate Similarity	0.8276	NPC96603
Intermediate Similarity	0.8276	NPC212794
Intermediate Similarity	0.8276	NPC477563
Intermediate Similarity	0.8276	NPC78222
Intermediate Similarity	0.8276	NPC136508
Intermediate Similarity	0.8276	NPC13504
Intermediate Similarity	0.8268	NPC320223
Intermediate Similarity	0.8268	NPC114364
Intermediate Similarity	0.8249	NPC239775
Intermediate Similarity	0.8218	NPC1229
Intermediate Similarity	0.8218	NPC324144
Intermediate Similarity	0.8192	NPC118274
Intermediate Similarity	0.8192	NPC168753
Intermediate Similarity	0.8156	NPC128560
Intermediate Similarity	0.8156	NPC199465
Intermediate Similarity	0.8156	NPC229166
Intermediate Similarity	0.8103	NPC27410
Intermediate Similarity	0.8103	NPC166014
Intermediate Similarity	0.8103	NPC249274
Intermediate Similarity	0.8103	NPC205167
Intermediate Similarity	0.8101	NPC190783
Intermediate Similarity	0.8101	NPC66341
Intermediate Similarity	0.8101	NPC232386
Intermediate Similarity	0.8101	NPC192135
Intermediate Similarity	0.8101	NPC477020
Intermediate Similarity	0.8101	NPC152680
Intermediate Similarity	0.8079	NPC210140
Intermediate Similarity	0.8079	NPC150879
Intermediate Similarity	0.8077	NPC115906
Intermediate Similarity	0.8066	NPC294790
Intermediate Similarity	0.8066	NPC118633
Intermediate Similarity	0.8066	NPC148693
Intermediate Similarity	0.8034	NPC204908
Intermediate Similarity	0.8034	NPC83198
Intermediate Similarity	0.8033	NPC476575
Intermediate Similarity	0.8022	NPC474507
Intermediate Similarity	0.8021	NPC478093
Intermediate Similarity	0.8021	NPC117717
Intermediate Similarity	0.8	NPC18402
Intermediate Similarity	0.8	NPC2314
Intermediate Similarity	0.7989	NPC135772
Intermediate Similarity	0.7989	NPC69712
Intermediate Similarity	0.7989	NPC129603
Intermediate Similarity	0.7989	NPC477562
Intermediate Similarity	0.7989	NPC26240
Intermediate Similarity	0.7989	NPC476572
Intermediate Similarity	0.7979	NPC30182
Intermediate Similarity	0.7979	NPC473589
Intermediate Similarity	0.7979	NPC478091
Intermediate Similarity	0.7979	NPC478092
Intermediate Similarity	0.7968	NPC475754
Intermediate Similarity	0.7966	NPC134858
Intermediate Similarity	0.7935	NPC116284
Intermediate Similarity	0.7931	NPC147091
Intermediate Similarity	0.7921	NPC264850
Intermediate Similarity	0.7921	NPC13916
Intermediate Similarity	0.7914	NPC82763
Intermediate Similarity	0.7912	NPC148709
Intermediate Similarity	0.7912	NPC476577
Intermediate Similarity	0.7912	NPC173416
Intermediate Similarity	0.791	NPC233650
Intermediate Similarity	0.7903	NPC116465
Intermediate Similarity	0.7903	NPC212237
Intermediate Similarity	0.7898	NPC4304
Intermediate Similarity	0.7897	NPC11708
Intermediate Similarity	0.7889	NPC474475
Intermediate Similarity	0.7886	NPC315707
Intermediate Similarity	0.7886	NPC148014
Intermediate Similarity	0.7886	NPC40389
Intermediate Similarity	0.7886	NPC78359
Intermediate Similarity	0.7886	NPC65490
Intermediate Similarity	0.788	NPC155442
Intermediate Similarity	0.788	NPC477561
Intermediate Similarity	0.788	NPC476574
Intermediate Similarity	0.788	NPC312918
Intermediate Similarity	0.788	NPC286119
Intermediate Similarity	0.7877	NPC252960
Intermediate Similarity	0.7877	NPC247389
Intermediate Similarity	0.7877	NPC298979
Intermediate Similarity	0.7874	NPC99659
Intermediate Similarity	0.7874	NPC325871
Intermediate Similarity	0.7869	NPC15919
Intermediate Similarity	0.7865	NPC3375
Intermediate Similarity	0.7865	NPC255607
Intermediate Similarity	0.7865	NPC24465
Intermediate Similarity	0.7861	NPC476576
Intermediate Similarity	0.7861	NPC22115
Intermediate Similarity	0.7861	NPC275680
Intermediate Similarity	0.7861	NPC186546
Intermediate Similarity	0.7857	NPC187678
Intermediate Similarity	0.7853	NPC60186
Intermediate Similarity	0.7849	NPC214629
Intermediate Similarity	0.7845	NPC470739
Intermediate Similarity	0.7845	NPC225597
Intermediate Similarity	0.7845	NPC477640
Intermediate Similarity	0.7841	NPC59028
Intermediate Similarity	0.7841	NPC92191
Intermediate Similarity	0.7838	NPC217748
Intermediate Similarity	0.7838	NPC233718
Intermediate Similarity	0.7838	NPC104196
Intermediate Similarity	0.7838	NPC290005
Intermediate Similarity	0.7838	NPC311973
Intermediate Similarity	0.7838	NPC30779
Intermediate Similarity	0.7838	NPC42663
Intermediate Similarity	0.7838	NPC223690
Intermediate Similarity	0.7838	NPC49075
Intermediate Similarity	0.7838	NPC15414
Intermediate Similarity	0.7838	NPC285931
Intermediate Similarity	0.7838	NPC181796
Intermediate Similarity	0.7838	NPC229373
Intermediate Similarity	0.7838	NPC222661
Intermediate Similarity	0.7838	NPC90998
Intermediate Similarity	0.7838	NPC258657
Intermediate Similarity	0.7838	NPC275132
Intermediate Similarity	0.7838	NPC271013
Intermediate Similarity	0.7838	NPC54654
Intermediate Similarity	0.7838	NPC185639
Intermediate Similarity	0.7838	NPC290582
Intermediate Similarity	0.7838	NPC279228
Intermediate Similarity	0.7838	NPC8836
Intermediate Similarity	0.7838	NPC7715
Intermediate Similarity	0.7838	NPC328155
Intermediate Similarity	0.7838	NPC251735
Intermediate Similarity	0.7838	NPC182052
Intermediate Similarity	0.7838	NPC239824
Intermediate Similarity	0.7833	NPC58766
Intermediate Similarity	0.7833	NPC475686
Intermediate Similarity	0.7826	NPC244554
Intermediate Similarity	0.7826	NPC220961
Intermediate Similarity	0.7821	NPC35627
Intermediate Similarity	0.7821	NPC476573
Intermediate Similarity	0.7821	NPC219341
Intermediate Similarity	0.7821	NPC24264
Intermediate Similarity	0.7821	NPC476432
Intermediate Similarity	0.7821	NPC81247
Intermediate Similarity	0.7819	NPC206900
Intermediate Similarity	0.7816	NPC475557
Intermediate Similarity	0.7809	NPC218614
Intermediate Similarity	0.7807	NPC57036
Intermediate Similarity	0.7796	NPC254441
Intermediate Similarity	0.7796	NPC167116
Intermediate Similarity	0.7796	NPC274716
Intermediate Similarity	0.779	NPC311991
Intermediate Similarity	0.7784	NPC97086
Intermediate Similarity	0.7778	NPC196231
Intermediate Similarity	0.7778	NPC190332
Intermediate Similarity	0.7778	NPC181653
Intermediate Similarity	0.7771	NPC110416
Intermediate Similarity	0.7771	NPC276588
Intermediate Similarity	0.7771	NPC54379
Intermediate Similarity	0.7771	NPC172765
Intermediate Similarity	0.7771	NPC207757
Intermediate Similarity	0.7771	NPC39701
Intermediate Similarity	0.7771	NPC2413
Intermediate Similarity	0.7771	NPC295691
Intermediate Similarity	0.7771	NPC469817
Intermediate Similarity	0.7771	NPC127674
Intermediate Similarity	0.7771	NPC189266
Intermediate Similarity	0.7771	NPC184026
Intermediate Similarity	0.7771	NPC278799
Intermediate Similarity	0.7771	NPC5238
Intermediate Similarity	0.7771	NPC204828
Intermediate Similarity	0.7771	NPC193949
Intermediate Similarity	0.7771	NPC249797
Intermediate Similarity	0.7766	NPC237579
Intermediate Similarity	0.7765	NPC302527
Intermediate Similarity	0.7765	NPC167546
Intermediate Similarity	0.7765	NPC16805
Intermediate Similarity	0.7765	NPC169743
Intermediate Similarity	0.7765	NPC225774
Intermediate Similarity	0.776	NPC477558
Intermediate Similarity	0.7759	NPC2745
Intermediate Similarity	0.7754	NPC95426

Drug Structure

NPD4663 OpenBabel08211705262D 30 34 0 0 1 0 0 0 0 0999 V2000 0.4352 -2.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -2.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -1.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -3.8284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4819 -1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0990 -1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9077 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -3.2364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5073 -2.4277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6986 -2.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6732 -1.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 -1.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 -4.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 -1.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 -3.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -2.7380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -0.9257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 -2.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 1 0 0 0 16 21 1 6 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 1 0 0 0 19 26 1 0 0 0 0 20 21 1 1 0 0 0 21 25 1 6 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 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	357.19
ALogP	-2.1018
MLogP	3.22
XLogP	1.447
HDA	3
HBD	3
Rotatable Bonds	5
TPSA	73.16
RO5 Violation	0