NPASS drugs

Drug Information

Drug ID:	NPD7311
Drug Name:	Buprenorphine
Molecular Formula:	C29H41NO4
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
Standard InCHI:	InChI=1S/C29H41NO4/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/t20-,21-,24-,26+,27-,28+,29-/m1/s1
Standard InCHIKey:	RMRJXGBAOAMLHD-IHFGGWKQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7311

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	235
0.1-0.2	1131
0.2-0.3	2556
0.3-0.4	7026
0.4-0.5	6526
0.5-0.6	7013
0.6-0.7	5451
0.7-0.8	869
0.8-0.85	77
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	NPC305847
High Similarity	0.9939	NPC302449
High Similarity	0.9152	NPC124657
High Similarity	0.8727	NPC180756
High Similarity	0.8727	NPC323443
High Similarity	0.8613	NPC329969
Intermediate Similarity	0.8466	NPC99179
Intermediate Similarity	0.843	NPC145832
Intermediate Similarity	0.843	NPC306555
Intermediate Similarity	0.843	NPC474931
Intermediate Similarity	0.843	NPC117188
Intermediate Similarity	0.843	NPC81218
Intermediate Similarity	0.843	NPC205421
Intermediate Similarity	0.843	NPC158376
Intermediate Similarity	0.843	NPC12053
Intermediate Similarity	0.8333	NPC201055
Intermediate Similarity	0.8333	NPC64576
Intermediate Similarity	0.8333	NPC151470
Intermediate Similarity	0.8333	NPC254045
Intermediate Similarity	0.8314	NPC306843
Intermediate Similarity	0.8314	NPC253043
Intermediate Similarity	0.8314	NPC196447
Intermediate Similarity	0.8314	NPC96603
Intermediate Similarity	0.8314	NPC477563
Intermediate Similarity	0.8314	NPC212794
Intermediate Similarity	0.8314	NPC13504
Intermediate Similarity	0.8314	NPC136508
Intermediate Similarity	0.8314	NPC78222
Intermediate Similarity	0.8305	NPC114364
Intermediate Similarity	0.8305	NPC320223
Intermediate Similarity	0.8256	NPC1229
Intermediate Similarity	0.8256	NPC324144
Intermediate Similarity	0.8246	NPC205167
Intermediate Similarity	0.8246	NPC249274
Intermediate Similarity	0.8216	NPC66909
Intermediate Similarity	0.8192	NPC229166
Intermediate Similarity	0.8192	NPC128560
Intermediate Similarity	0.8192	NPC199465
Intermediate Similarity	0.8182	NPC239775
Intermediate Similarity	0.8152	NPC478093
Intermediate Similarity	0.814	NPC18402
Intermediate Similarity	0.814	NPC27410
Intermediate Similarity	0.814	NPC166014
Intermediate Similarity	0.8136	NPC192135
Intermediate Similarity	0.8136	NPC477020
Intermediate Similarity	0.8136	NPC66341
Intermediate Similarity	0.8125	NPC118274
Intermediate Similarity	0.8125	NPC168753
Intermediate Similarity	0.8111	NPC115906
Intermediate Similarity	0.8108	NPC473589
Intermediate Similarity	0.8108	NPC478091
Intermediate Similarity	0.8108	NPC478092
Intermediate Similarity	0.8108	NPC30182
Intermediate Similarity	0.8103	NPC3375
Intermediate Similarity	0.8103	NPC255607
Intermediate Similarity	0.8095	NPC97086
Intermediate Similarity	0.8077	NPC214629
Intermediate Similarity	0.807	NPC147091
Intermediate Similarity	0.8068	NPC83198
Intermediate Similarity	0.8068	NPC204908
Intermediate Similarity	0.8066	NPC248642
Intermediate Similarity	0.8035	NPC4304
Intermediate Similarity	0.8034	NPC232386
Intermediate Similarity	0.8034	NPC152680
Intermediate Similarity	0.8034	NPC190783
Intermediate Similarity	0.8023	NPC69712
Intermediate Similarity	0.8023	NPC476572
Intermediate Similarity	0.8023	NPC40389
Intermediate Similarity	0.8023	NPC26240
Intermediate Similarity	0.8023	NPC148014
Intermediate Similarity	0.8023	NPC78359
Intermediate Similarity	0.8023	NPC315707
Intermediate Similarity	0.8023	NPC477562
Intermediate Similarity	0.8023	NPC65490
Intermediate Similarity	0.8022	NPC135772
Intermediate Similarity	0.8022	NPC156576
Intermediate Similarity	0.8011	NPC286119
Intermediate Similarity	0.8	NPC67346
Intermediate Similarity	0.8	NPC294790
Intermediate Similarity	0.8	NPC475754
Intermediate Similarity	0.8	NPC232533
Intermediate Similarity	0.8	NPC148693
Intermediate Similarity	0.8	NPC118633
Intermediate Similarity	0.7989	NPC22115
Intermediate Similarity	0.7989	NPC275680
Intermediate Similarity	0.7967	NPC285931
Intermediate Similarity	0.7967	NPC328155
Intermediate Similarity	0.7967	NPC251735
Intermediate Similarity	0.7967	NPC229373
Intermediate Similarity	0.7967	NPC8836
Intermediate Similarity	0.7967	NPC271013
Intermediate Similarity	0.7967	NPC54654
Intermediate Similarity	0.7967	NPC290582
Intermediate Similarity	0.7967	NPC217748
Intermediate Similarity	0.7967	NPC7715
Intermediate Similarity	0.7967	NPC42663
Intermediate Similarity	0.7967	NPC279228
Intermediate Similarity	0.7967	NPC104196
Intermediate Similarity	0.7967	NPC239824
Intermediate Similarity	0.7967	NPC222661
Intermediate Similarity	0.7967	NPC15414
Intermediate Similarity	0.7967	NPC182052
Intermediate Similarity	0.7967	NPC258657
Intermediate Similarity	0.7967	NPC181796
Intermediate Similarity	0.7967	NPC116284
Intermediate Similarity	0.7967	NPC49075
Intermediate Similarity	0.7967	NPC30779
Intermediate Similarity	0.7967	NPC90998
Intermediate Similarity	0.7967	NPC223690
Intermediate Similarity	0.7967	NPC311973
Intermediate Similarity	0.7967	NPC290005
Intermediate Similarity	0.7967	NPC185639
Intermediate Similarity	0.7956	NPC126284
Intermediate Similarity	0.7956	NPC474507
Intermediate Similarity	0.7955	NPC13916
Intermediate Similarity	0.7955	NPC264850
Intermediate Similarity	0.7946	NPC206900
Intermediate Similarity	0.7935	NPC116465
Intermediate Similarity	0.7935	NPC212237
Intermediate Similarity	0.7931	NPC226428
Intermediate Similarity	0.7923	NPC254441
Intermediate Similarity	0.7923	NPC274716
Intermediate Similarity	0.7923	NPC167116
Intermediate Similarity	0.7919	NPC129603
Intermediate Similarity	0.7912	NPC477561
Intermediate Similarity	0.7912	NPC298339
Intermediate Similarity	0.7912	NPC155442
Intermediate Similarity	0.7912	NPC476574
Intermediate Similarity	0.7912	NPC312918
Intermediate Similarity	0.791	NPC298979
Intermediate Similarity	0.791	NPC247389
Intermediate Similarity	0.7907	NPC5238
Intermediate Similarity	0.7907	NPC39701
Intermediate Similarity	0.7907	NPC469817
Intermediate Similarity	0.7907	NPC325871
Intermediate Similarity	0.7907	NPC172765
Intermediate Similarity	0.7907	NPC110416
Intermediate Similarity	0.7907	NPC295691
Intermediate Similarity	0.7907	NPC184026
Intermediate Similarity	0.7907	NPC99659
Intermediate Similarity	0.7907	NPC2413
Intermediate Similarity	0.7907	NPC193949
Intermediate Similarity	0.7907	NPC127674
Intermediate Similarity	0.7907	NPC278799
Intermediate Similarity	0.7907	NPC204828
Intermediate Similarity	0.7907	NPC189266
Intermediate Similarity	0.7907	NPC276588
Intermediate Similarity	0.7907	NPC54379
Intermediate Similarity	0.7907	NPC207757
Intermediate Similarity	0.7907	NPC249797
Intermediate Similarity	0.7906	NPC243483
Intermediate Similarity	0.7906	NPC140577
Intermediate Similarity	0.7906	NPC43069
Intermediate Similarity	0.7898	NPC24465
Intermediate Similarity	0.7886	NPC60186
Intermediate Similarity	0.788	NPC16357
Intermediate Similarity	0.788	NPC302245
Intermediate Similarity	0.788	NPC95426
Intermediate Similarity	0.787	NPC476571
Intermediate Similarity	0.787	NPC246587
Intermediate Similarity	0.787	NPC135538
Intermediate Similarity	0.787	NPC147390
Intermediate Similarity	0.787	NPC24233
Intermediate Similarity	0.787	NPC428
Intermediate Similarity	0.7869	NPC233718
Intermediate Similarity	0.7861	NPC24260
Intermediate Similarity	0.7857	NPC32154
Intermediate Similarity	0.7853	NPC317272
Intermediate Similarity	0.7853	NPC219341
Intermediate Similarity	0.7853	NPC256012
Intermediate Similarity	0.7853	NPC250846
Intermediate Similarity	0.7853	NPC476432
Intermediate Similarity	0.7853	NPC81247
Intermediate Similarity	0.7853	NPC268503
Intermediate Similarity	0.7853	NPC35627
Intermediate Similarity	0.7853	NPC24264
Intermediate Similarity	0.7853	NPC476573
Intermediate Similarity	0.7853	NPC240841
Intermediate Similarity	0.7853	NPC42549
Intermediate Similarity	0.7849	NPC82763
Intermediate Similarity	0.7845	NPC148709
Intermediate Similarity	0.7845	NPC476577
Intermediate Similarity	0.7845	NPC173416
Intermediate Similarity	0.7841	NPC218614
Intermediate Similarity	0.7838	NPC139783
Intermediate Similarity	0.7838	NPC65312
Intermediate Similarity	0.7838	NPC214116
Intermediate Similarity	0.7833	NPC2314
Intermediate Similarity	0.7824	NPC477565
Intermediate Similarity	0.7824	NPC103379
Intermediate Similarity	0.7811	NPC179825
Intermediate Similarity	0.7811	NPC191376
Intermediate Similarity	0.7811	NPC321505
Intermediate Similarity	0.7809	NPC181653
Intermediate Similarity	0.7809	NPC150879
Intermediate Similarity	0.7809	NPC210140
Intermediate Similarity	0.7809	NPC190332
Intermediate Similarity	0.7809	NPC252960
Intermediate Similarity	0.7802	NPC15919
Intermediate Similarity	0.7797	NPC16805

Drug Structure

NPD7311 OpenBabel08211711362D 36 42 0 0 1 0 0 0 0 0999 V2000 0.4430 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -3.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -0.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4463 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -0.4175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -3.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7232 -0.4175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7232 -1.2526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1695 -0.4175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 2.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 3.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -3.3235 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 1 0 0 0 29 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001353; DAP000073
DrugBank	DB00921
ChEMBL	CHEMBL560511
IUPHAR/BPS	1670
PharmaGKB	PA448685
KEGG Drug	D07132
PubChem CID	644073
ChEBI	3216
CAS Number	52485-79-7

Drug Properties

Molecular Weight	467.30
ALogP	0.8142
MLogP	4.1
XLogP	3.187
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	62.16
RO5 Violation	0