NPASS drugs

Drug Information

Drug ID:	NPD3446
Drug Name:	beloxepin (oral, pain), Adolor
Molecular Formula:	C19H21NO2
Canonical SMILES:	CN1CC[C@@]2([C@H](C1)c1cccc(c1Oc1c2cccc1)C)O
Standard InCHI:	InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19-/m1/s1
Standard InCHIKey:	RPMDQAYGQBREBS-VQIMIIECSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3446

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	228
0.1-0.2	1039
0.2-0.3	3391
0.3-0.4	8567
0.4-0.5	4007
0.5-0.6	8017
0.6-0.7	5538
0.7-0.8	102
0.8-0.85	1
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	0.8011	NPC327005
Intermediate Similarity	0.7886	NPC129578
Intermediate Similarity	0.7809	NPC309692
Intermediate Similarity	0.7609	NPC469437
Intermediate Similarity	0.7473	NPC99723
Intermediate Similarity	0.7457	NPC133817
Intermediate Similarity	0.7457	NPC476443
Intermediate Similarity	0.7421	NPC83019
Intermediate Similarity	0.7368	NPC204580
Intermediate Similarity	0.7354	NPC264938
Intermediate Similarity	0.7346	NPC118253
Intermediate Similarity	0.7268	NPC15987
Intermediate Similarity	0.7267	NPC39195
Intermediate Similarity	0.7251	NPC477955
Intermediate Similarity	0.7249	NPC226708
Intermediate Similarity	0.7209	NPC308200
Intermediate Similarity	0.7208	NPC198160
Intermediate Similarity	0.7193	NPC223873
Intermediate Similarity	0.7184	NPC471115
Intermediate Similarity	0.7184	NPC29777
Intermediate Similarity	0.7176	NPC144499
Intermediate Similarity	0.7168	NPC145467
Intermediate Similarity	0.716	NPC477272
Intermediate Similarity	0.7159	NPC1477
Intermediate Similarity	0.7159	NPC213608
Intermediate Similarity	0.7151	NPC299011
Intermediate Similarity	0.7143	NPC474487
Intermediate Similarity	0.7143	NPC474504
Intermediate Similarity	0.7143	NPC470671
Intermediate Similarity	0.7143	NPC470672
Intermediate Similarity	0.7143	NPC166979
Intermediate Similarity	0.7135	NPC166138
Intermediate Similarity	0.7135	NPC18585
Intermediate Similarity	0.7135	NPC65504
Intermediate Similarity	0.7135	NPC106985
Intermediate Similarity	0.7127	NPC284842
Intermediate Similarity	0.7126	NPC471114
Intermediate Similarity	0.7114	NPC305542
Intermediate Similarity	0.7114	NPC116178
Intermediate Similarity	0.7102	NPC5871
Intermediate Similarity	0.7095	NPC40583
Intermediate Similarity	0.7095	NPC153631
Intermediate Similarity	0.7094	NPC38964
Intermediate Similarity	0.7093	NPC234629
Intermediate Similarity	0.7093	NPC184649
Intermediate Similarity	0.7093	NPC311741
Intermediate Similarity	0.7093	NPC303185
Intermediate Similarity	0.7093	NPC271288
Intermediate Similarity	0.7093	NPC311144
Intermediate Similarity	0.7092	NPC243483
Intermediate Similarity	0.7092	NPC232533
Intermediate Similarity	0.7092	NPC97086
Intermediate Similarity	0.7083	NPC469815
Intermediate Similarity	0.7083	NPC469816
Intermediate Similarity	0.7081	NPC222524
Intermediate Similarity	0.7079	NPC217903
Intermediate Similarity	0.7079	NPC30749
Intermediate Similarity	0.7079	NPC321166
Intermediate Similarity	0.7072	NPC473196
Intermediate Similarity	0.7069	NPC186397
Intermediate Similarity	0.7069	NPC37135
Intermediate Similarity	0.7069	NPC272194
Intermediate Similarity	0.7062	NPC472462
Intermediate Similarity	0.7059	NPC305355
Intermediate Similarity	0.7059	NPC235239
Intermediate Similarity	0.7059	NPC69769
Intermediate Similarity	0.7059	NPC475680
Intermediate Similarity	0.7053	NPC208890
Intermediate Similarity	0.7052	NPC211565
Intermediate Similarity	0.7045	NPC476162
Intermediate Similarity	0.7045	NPC305965
Intermediate Similarity	0.7045	NPC149085
Intermediate Similarity	0.7041	NPC470668
Intermediate Similarity	0.7041	NPC470669
Intermediate Similarity	0.7039	NPC135006
Intermediate Similarity	0.7039	NPC268360
Intermediate Similarity	0.7035	NPC113770
Intermediate Similarity	0.7035	NPC38219
Intermediate Similarity	0.7035	NPC219915
Intermediate Similarity	0.7033	NPC159508
Intermediate Similarity	0.7029	NPC10027
Intermediate Similarity	0.7029	NPC473016
Intermediate Similarity	0.7029	NPC221868
Intermediate Similarity	0.7029	NPC65775
Intermediate Similarity	0.7029	NPC37226
Intermediate Similarity	0.7029	NPC226644
Intermediate Similarity	0.7029	NPC266499
Intermediate Similarity	0.7029	NPC223988
Intermediate Similarity	0.7029	NPC37208
Intermediate Similarity	0.7024	NPC82056
Intermediate Similarity	0.7018	NPC156590
Intermediate Similarity	0.7018	NPC205006
Intermediate Similarity	0.7018	NPC118840
Intermediate Similarity	0.7018	NPC64908
Intermediate Similarity	0.7018	NPC147688
Intermediate Similarity	0.7012	NPC278787
Intermediate Similarity	0.7011	NPC150215
Intermediate Similarity	0.701	NPC24228
Intermediate Similarity	0.7006	NPC210597
Intermediate Similarity	0.7005	NPC43069
Intermediate Similarity	0.7005	NPC140577
Intermediate Similarity	0.7005	NPC67346
Intermediate Similarity	0.7	NPC244750
Remote Similarity	0.6994	NPC131568
Remote Similarity	0.6994	NPC470673
Remote Similarity	0.6994	NPC131579
Remote Similarity	0.6994	NPC117716
Remote Similarity	0.6994	NPC473013
Remote Similarity	0.6994	NPC326500
Remote Similarity	0.6994	NPC209040
Remote Similarity	0.6994	NPC470674
Remote Similarity	0.6994	NPC47152
Remote Similarity	0.6994	NPC473015
Remote Similarity	0.6989	NPC78335
Remote Similarity	0.6989	NPC120105
Remote Similarity	0.6989	NPC227122
Remote Similarity	0.6989	NPC101957
Remote Similarity	0.6989	NPC230713
Remote Similarity	0.6977	NPC226636
Remote Similarity	0.6977	NPC11561
Remote Similarity	0.6977	NPC204469
Remote Similarity	0.6977	NPC202981
Remote Similarity	0.6974	NPC234933
Remote Similarity	0.6971	NPC68967
Remote Similarity	0.6971	NPC266572
Remote Similarity	0.6971	NPC191634
Remote Similarity	0.6971	NPC296869
Remote Similarity	0.6971	NPC135325
Remote Similarity	0.697	NPC141549
Remote Similarity	0.6966	NPC235333
Remote Similarity	0.6966	NPC95842
Remote Similarity	0.6966	NPC29647
Remote Similarity	0.6966	NPC280530
Remote Similarity	0.6966	NPC100134
Remote Similarity	0.6966	NPC209760
Remote Similarity	0.6966	NPC178964
Remote Similarity	0.6964	NPC151113
Remote Similarity	0.6964	NPC471316
Remote Similarity	0.6961	NPC260296
Remote Similarity	0.6961	NPC115432
Remote Similarity	0.6959	NPC145673
Remote Similarity	0.6959	NPC125924
Remote Similarity	0.6959	NPC172986
Remote Similarity	0.6959	NPC261227
Remote Similarity	0.6959	NPC297322
Remote Similarity	0.6959	NPC270883
Remote Similarity	0.6957	NPC193805
Remote Similarity	0.6954	NPC470676
Remote Similarity	0.6954	NPC82534
Remote Similarity	0.6954	NPC473135
Remote Similarity	0.6954	NPC473132
Remote Similarity	0.6954	NPC51641
Remote Similarity	0.6954	NPC127059
Remote Similarity	0.6954	NPC210826
Remote Similarity	0.6954	NPC300267
Remote Similarity	0.6954	NPC285630
Remote Similarity	0.6954	NPC124729
Remote Similarity	0.6954	NPC472629
Remote Similarity	0.6954	NPC329678
Remote Similarity	0.6954	NPC60389
Remote Similarity	0.6951	NPC187907
Remote Similarity	0.6951	NPC473019
Remote Similarity	0.695	NPC212123
Remote Similarity	0.6949	NPC170169
Remote Similarity	0.6949	NPC471676
Remote Similarity	0.6949	NPC471649
Remote Similarity	0.6949	NPC471229
Remote Similarity	0.6949	NPC472422
Remote Similarity	0.6949	NPC472420
Remote Similarity	0.6949	NPC244577
Remote Similarity	0.6949	NPC207346
Remote Similarity	0.6949	NPC46564
Remote Similarity	0.6949	NPC263384
Remote Similarity	0.6944	NPC296957
Remote Similarity	0.6944	NPC260902
Remote Similarity	0.6944	NPC476930
Remote Similarity	0.6942	NPC316368
Remote Similarity	0.6942	NPC284236
Remote Similarity	0.6941	NPC131130
Remote Similarity	0.6941	NPC18457
Remote Similarity	0.694	NPC476931
Remote Similarity	0.694	NPC155640
Remote Similarity	0.6939	NPC207239
Remote Similarity	0.6936	NPC169591
Remote Similarity	0.6936	NPC75049
Remote Similarity	0.6936	NPC39329
Remote Similarity	0.6936	NPC5990
Remote Similarity	0.6936	NPC212932
Remote Similarity	0.6936	NPC125894
Remote Similarity	0.6936	NPC478086
Remote Similarity	0.6936	NPC293053
Remote Similarity	0.6936	NPC190637
Remote Similarity	0.6936	NPC214166
Remote Similarity	0.6936	NPC278249
Remote Similarity	0.6936	NPC85162
Remote Similarity	0.6936	NPC150408
Remote Similarity	0.6936	NPC316816
Remote Similarity	0.6936	NPC143896
Remote Similarity	0.6936	NPC175504
Remote Similarity	0.6936	NPC77794

Drug Structure

NPD3446 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 1.6479 -0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 4.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 3.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3854 3.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 1.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 0.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 6 0 0 0 17 22 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 1 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015682
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	295.16
ALogP	0.6137
MLogP	3.22
XLogP	0.95
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	32.7
RO5 Violation	0