NPASS drugs

Drug Information

Drug ID:	NPD7309
Drug Name:	Buprenorphine Hydrochloride
Molecular Formula:	C29H41NO4.ClH
Canonical SMILES:	CO[C@@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O.Cl
Standard InCHI:	InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29+;/m1./s1
Standard InCHIKey:	UAIXRPCCYXNJMQ-HPRIMLMLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7309

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	241
0.1-0.2	1132
0.2-0.3	2615
0.3-0.4	7122
0.4-0.5	6441
0.5-0.6	7233
0.6-0.7	5213
0.7-0.8	832
0.8-0.85	55
0.85-0.9	3
0.9-0.95	1
0.95-1	2

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	NPC302449
High Similarity	0.9939	NPC305847
High Similarity	0.9096	NPC124657
High Similarity	0.8675	NPC180756
High Similarity	0.8675	NPC323443
High Similarity	0.8563	NPC329969
Intermediate Similarity	0.8418	NPC99179
Intermediate Similarity	0.8382	NPC474931
Intermediate Similarity	0.8382	NPC12053
Intermediate Similarity	0.8382	NPC306555
Intermediate Similarity	0.8382	NPC205421
Intermediate Similarity	0.8382	NPC145832
Intermediate Similarity	0.8382	NPC81218
Intermediate Similarity	0.8382	NPC158376
Intermediate Similarity	0.8382	NPC117188
Intermediate Similarity	0.8289	NPC254045
Intermediate Similarity	0.8289	NPC64576
Intermediate Similarity	0.8289	NPC151470
Intermediate Similarity	0.8289	NPC201055
Intermediate Similarity	0.8266	NPC212794
Intermediate Similarity	0.8266	NPC136508
Intermediate Similarity	0.8266	NPC78222
Intermediate Similarity	0.8266	NPC477563
Intermediate Similarity	0.8266	NPC13504
Intermediate Similarity	0.8266	NPC96603
Intermediate Similarity	0.8266	NPC253043
Intermediate Similarity	0.8266	NPC196447
Intermediate Similarity	0.8266	NPC306843
Intermediate Similarity	0.8258	NPC320223
Intermediate Similarity	0.8258	NPC114364
Intermediate Similarity	0.8208	NPC324144
Intermediate Similarity	0.8208	NPC1229
Intermediate Similarity	0.8198	NPC205167
Intermediate Similarity	0.8198	NPC249274
Intermediate Similarity	0.8172	NPC66909
Intermediate Similarity	0.8146	NPC199465
Intermediate Similarity	0.8146	NPC229166
Intermediate Similarity	0.8146	NPC128560
Intermediate Similarity	0.8136	NPC239775
Intermediate Similarity	0.8108	NPC478093
Intermediate Similarity	0.8092	NPC27410
Intermediate Similarity	0.8092	NPC18402
Intermediate Similarity	0.8092	NPC166014
Intermediate Similarity	0.809	NPC66341
Intermediate Similarity	0.809	NPC477020
Intermediate Similarity	0.809	NPC192135
Intermediate Similarity	0.8079	NPC118274
Intermediate Similarity	0.8079	NPC168753
Intermediate Similarity	0.8066	NPC115906
Intermediate Similarity	0.8065	NPC473589
Intermediate Similarity	0.8065	NPC478092
Intermediate Similarity	0.8065	NPC478091
Intermediate Similarity	0.8065	NPC30182
Intermediate Similarity	0.8057	NPC3375
Intermediate Similarity	0.8057	NPC255607
Intermediate Similarity	0.8053	NPC97086
Intermediate Similarity	0.8033	NPC214629
Intermediate Similarity	0.8023	NPC83198
Intermediate Similarity	0.8023	NPC147091
Intermediate Similarity	0.8023	NPC204908
Intermediate Similarity	0.8022	NPC248642
Intermediate Similarity	0.7989	NPC4304
Intermediate Similarity	0.7989	NPC232386
Intermediate Similarity	0.7989	NPC190783
Intermediate Similarity	0.7989	NPC152680
Intermediate Similarity	0.7978	NPC156576
Intermediate Similarity	0.7978	NPC69712
Intermediate Similarity	0.7978	NPC26240
Intermediate Similarity	0.7978	NPC135772
Intermediate Similarity	0.7978	NPC477562
Intermediate Similarity	0.7977	NPC78359
Intermediate Similarity	0.7977	NPC40389
Intermediate Similarity	0.7977	NPC65490
Intermediate Similarity	0.7977	NPC148014
Intermediate Similarity	0.7977	NPC476572
Intermediate Similarity	0.7977	NPC315707
Intermediate Similarity	0.7967	NPC286119
Intermediate Similarity	0.7958	NPC232533
Intermediate Similarity	0.7958	NPC67346
Intermediate Similarity	0.7957	NPC475754
Intermediate Similarity	0.7956	NPC118633
Intermediate Similarity	0.7956	NPC148693
Intermediate Similarity	0.7956	NPC294790
Intermediate Similarity	0.7946	NPC275680
Intermediate Similarity	0.7946	NPC22115
Intermediate Similarity	0.7923	NPC90998
Intermediate Similarity	0.7923	NPC54654
Intermediate Similarity	0.7923	NPC8836
Intermediate Similarity	0.7923	NPC42663
Intermediate Similarity	0.7923	NPC181796
Intermediate Similarity	0.7923	NPC229373
Intermediate Similarity	0.7923	NPC217748
Intermediate Similarity	0.7923	NPC271013
Intermediate Similarity	0.7923	NPC290582
Intermediate Similarity	0.7923	NPC104196
Intermediate Similarity	0.7923	NPC7715
Intermediate Similarity	0.7923	NPC222661
Intermediate Similarity	0.7923	NPC279228
Intermediate Similarity	0.7923	NPC239824
Intermediate Similarity	0.7923	NPC116284
Intermediate Similarity	0.7923	NPC182052
Intermediate Similarity	0.7923	NPC258657
Intermediate Similarity	0.7923	NPC49075
Intermediate Similarity	0.7923	NPC311973
Intermediate Similarity	0.7923	NPC30779
Intermediate Similarity	0.7923	NPC223690
Intermediate Similarity	0.7923	NPC290005
Intermediate Similarity	0.7923	NPC185639
Intermediate Similarity	0.7923	NPC285931
Intermediate Similarity	0.7923	NPC328155
Intermediate Similarity	0.7923	NPC15414
Intermediate Similarity	0.7923	NPC251735
Intermediate Similarity	0.7912	NPC126284
Intermediate Similarity	0.7912	NPC474507
Intermediate Similarity	0.791	NPC13916
Intermediate Similarity	0.791	NPC264850
Intermediate Similarity	0.7903	NPC206900
Intermediate Similarity	0.7892	NPC212237
Intermediate Similarity	0.7892	NPC116465
Intermediate Similarity	0.7886	NPC226428
Intermediate Similarity	0.788	NPC274716
Intermediate Similarity	0.788	NPC254441
Intermediate Similarity	0.788	NPC167116
Intermediate Similarity	0.7874	NPC129603
Intermediate Similarity	0.7869	NPC476574
Intermediate Similarity	0.7869	NPC298339
Intermediate Similarity	0.7869	NPC312918
Intermediate Similarity	0.7869	NPC155442
Intermediate Similarity	0.7869	NPC477561
Intermediate Similarity	0.7865	NPC298979
Intermediate Similarity	0.7865	NPC243483
Intermediate Similarity	0.7865	NPC140577
Intermediate Similarity	0.7865	NPC247389
Intermediate Similarity	0.7865	NPC43069
Intermediate Similarity	0.7861	NPC295691
Intermediate Similarity	0.7861	NPC469817
Intermediate Similarity	0.7861	NPC172765
Intermediate Similarity	0.7861	NPC278799
Intermediate Similarity	0.7861	NPC325871
Intermediate Similarity	0.7861	NPC189266
Intermediate Similarity	0.7861	NPC110416
Intermediate Similarity	0.7861	NPC2413
Intermediate Similarity	0.7861	NPC193949
Intermediate Similarity	0.7861	NPC39701
Intermediate Similarity	0.7861	NPC276588
Intermediate Similarity	0.7861	NPC207757
Intermediate Similarity	0.7861	NPC54379
Intermediate Similarity	0.7861	NPC204828
Intermediate Similarity	0.7861	NPC249797
Intermediate Similarity	0.7861	NPC99659
Intermediate Similarity	0.7861	NPC5238
Intermediate Similarity	0.7861	NPC127674
Intermediate Similarity	0.7861	NPC184026
Intermediate Similarity	0.7853	NPC24465
Intermediate Similarity	0.7841	NPC60186
Intermediate Similarity	0.7838	NPC95426
Intermediate Similarity	0.7838	NPC302245
Intermediate Similarity	0.7838	NPC16357
Intermediate Similarity	0.7826	NPC233718
Intermediate Similarity	0.7824	NPC476571
Intermediate Similarity	0.7824	NPC135538
Intermediate Similarity	0.7824	NPC24233
Intermediate Similarity	0.7824	NPC147390
Intermediate Similarity	0.7824	NPC428
Intermediate Similarity	0.7824	NPC246587
Intermediate Similarity	0.7819	NPC24260
Intermediate Similarity	0.7814	NPC32154
Intermediate Similarity	0.7809	NPC268503
Intermediate Similarity	0.7809	NPC35627
Intermediate Similarity	0.7809	NPC42549
Intermediate Similarity	0.7809	NPC476573
Intermediate Similarity	0.7809	NPC317272
Intermediate Similarity	0.7809	NPC219341
Intermediate Similarity	0.7809	NPC250846
Intermediate Similarity	0.7809	NPC476432
Intermediate Similarity	0.7809	NPC24264
Intermediate Similarity	0.7809	NPC240841
Intermediate Similarity	0.7809	NPC256012
Intermediate Similarity	0.7809	NPC81247
Intermediate Similarity	0.7807	NPC82763
Intermediate Similarity	0.7802	NPC148709
Intermediate Similarity	0.7802	NPC173416
Intermediate Similarity	0.7802	NPC476577
Intermediate Similarity	0.7797	NPC218614
Intermediate Similarity	0.7796	NPC214116
Intermediate Similarity	0.7796	NPC139783
Intermediate Similarity	0.7796	NPC65312
Intermediate Similarity	0.779	NPC2314
Intermediate Similarity	0.7778	NPC477565
Intermediate Similarity	0.7778	NPC103379
Intermediate Similarity	0.7765	NPC191376
Intermediate Similarity	0.7765	NPC181653
Intermediate Similarity	0.7765	NPC179825
Intermediate Similarity	0.7765	NPC210140
Intermediate Similarity	0.7765	NPC321505
Intermediate Similarity	0.7765	NPC190332
Intermediate Similarity	0.7765	NPC252960
Intermediate Similarity	0.7765	NPC150879
Intermediate Similarity	0.776	NPC15919
Intermediate Similarity	0.7754	NPC476576

Drug Structure

NPD7309 OpenBabel08211711362D 37 42 0 0 1 0 0 0 0 0999 V2000 4.9268 -7.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -6.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -7.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -6.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -3.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 -4.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 -3.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -3.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -4.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -4.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -4.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -5.2017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0933 -3.5810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4969 -2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -2.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -3.9861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4969 -6.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 -6.0615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7951 -3.9861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4969 -3.5810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1987 -4.7965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3916 -3.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -6.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -4.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -3.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -2.0122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 -0.4228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -6.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 1 0 0 0 21 27 1 6 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 4 1 1 0 0 0 26 32 1 0 0 0 0 27 28 1 6 0 0 0 28 12 1 6 0 0 0 29 11 1 6 0 0 0 29 33 1 0 0 0 0 31 36 1 0 0 0 0 32 37 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	503.28
ALogP	0.8142
MLogP	3.99
XLogP	3.699
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	62.16
RO5 Violation	0