NPASS drugs

Drug Information

Drug ID:	NPD2672
Drug Name:	BU-4601A
Molecular Formula:	C17H27NO3
Canonical SMILES:	CC(CCCCCCCOC(=O)c1cc(O)ccc1N)C
Standard InCHI:	InChI=1S/C17H27NO3/c1-13(2)8-6-4-3-5-7-11-21-17(20)15-12-14(19)9-10-16(15)18/h9-10,12-13,19H,3-8,11,18H2,1-2H3
Standard InCHIKey:	WQDDSULPVSBTBO-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2672

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	150
0.1-0.2	840
0.2-0.3	2995
0.3-0.4	7674
0.4-0.5	4486
0.5-0.6	12312
0.6-0.7	2359
0.7-0.8	71
0.8-0.85	3
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	0.8255	NPC43218
Intermediate Similarity	0.8207	NPC122235
Intermediate Similarity	0.8056	NPC226794
Intermediate Similarity	0.7911	NPC241392
Intermediate Similarity	0.7778	NPC130931
Intermediate Similarity	0.7662	NPC316574
Intermediate Similarity	0.7636	NPC93653
Intermediate Similarity	0.7532	NPC173295
Intermediate Similarity	0.75	NPC8467
Intermediate Similarity	0.7471	NPC98416
Intermediate Similarity	0.7468	NPC253476
Intermediate Similarity	0.7453	NPC315829
Intermediate Similarity	0.7375	NPC323798
Intermediate Similarity	0.7361	NPC81808
Intermediate Similarity	0.7342	NPC314252
Intermediate Similarity	0.7279	NPC229353
Intermediate Similarity	0.7278	NPC181527
Intermediate Similarity	0.7267	NPC471778
Intermediate Similarity	0.7257	NPC9475
Intermediate Similarity	0.725	NPC301702
Intermediate Similarity	0.7238	NPC5630
Intermediate Similarity	0.7235	NPC139506
Intermediate Similarity	0.7235	NPC292143
Intermediate Similarity	0.7233	NPC181526
Intermediate Similarity	0.7208	NPC477432
Intermediate Similarity	0.7197	NPC472591
Intermediate Similarity	0.719	NPC72473
Intermediate Similarity	0.719	NPC58827
Intermediate Similarity	0.719	NPC307437
Intermediate Similarity	0.7178	NPC146370
Intermediate Similarity	0.7176	NPC257763
Intermediate Similarity	0.7175	NPC283810
Intermediate Similarity	0.7152	NPC144691
Intermediate Similarity	0.7126	NPC112336
Intermediate Similarity	0.7126	NPC474814
Intermediate Similarity	0.712	NPC478075
Intermediate Similarity	0.7107	NPC176102
Intermediate Similarity	0.7107	NPC229638
Intermediate Similarity	0.7107	NPC267539
Intermediate Similarity	0.7107	NPC159722
Intermediate Similarity	0.7107	NPC204257
Intermediate Similarity	0.7107	NPC29317
Intermediate Similarity	0.7107	NPC71108
Intermediate Similarity	0.7107	NPC254832
Intermediate Similarity	0.7095	NPC160199
Intermediate Similarity	0.7095	NPC240664
Intermediate Similarity	0.7081	NPC476207
Intermediate Similarity	0.7081	NPC259791
Intermediate Similarity	0.7081	NPC476256
Intermediate Similarity	0.7081	NPC21483
Intermediate Similarity	0.7081	NPC476205
Intermediate Similarity	0.7081	NPC43477
Intermediate Similarity	0.7081	NPC198205
Intermediate Similarity	0.7081	NPC476206
Intermediate Similarity	0.7081	NPC476257
Intermediate Similarity	0.7081	NPC476212
Intermediate Similarity	0.7081	NPC476129
Intermediate Similarity	0.7076	NPC475983
Intermediate Similarity	0.707	NPC7012
Intermediate Similarity	0.7067	NPC150323
Intermediate Similarity	0.7063	NPC471316
Intermediate Similarity	0.7063	NPC319645
Intermediate Similarity	0.7059	NPC311054
Intermediate Similarity	0.7059	NPC112752
Intermediate Similarity	0.7052	NPC127362
Intermediate Similarity	0.7043	NPC108804
Intermediate Similarity	0.7043	NPC476218
Intermediate Similarity	0.7039	NPC472163
Intermediate Similarity	0.7039	NPC46634
Intermediate Similarity	0.7027	NPC203972
Intermediate Similarity	0.7021	NPC90358
Intermediate Similarity	0.7021	NPC107828
Intermediate Similarity	0.7021	NPC280714
Intermediate Similarity	0.7005	NPC198390
Remote Similarity	0.6983	NPC85613
Remote Similarity	0.6981	NPC157478
Remote Similarity	0.6981	NPC289572
Remote Similarity	0.6981	NPC295406
Remote Similarity	0.6981	NPC200422
Remote Similarity	0.6978	NPC194040
Remote Similarity	0.6977	NPC199737
Remote Similarity	0.6975	NPC316202
Remote Similarity	0.697	NPC259678
Remote Similarity	0.6959	NPC222982
Remote Similarity	0.6954	NPC72977
Remote Similarity	0.6948	NPC117794
Remote Similarity	0.6947	NPC136573
Remote Similarity	0.6947	NPC176371
Remote Similarity	0.6936	NPC204867
Remote Similarity	0.6932	NPC126676
Remote Similarity	0.6932	NPC469671
Remote Similarity	0.6914	NPC238108
Remote Similarity	0.6903	NPC472592
Remote Similarity	0.6903	NPC49938
Remote Similarity	0.6892	NPC41851
Remote Similarity	0.689	NPC314287
Remote Similarity	0.6887	NPC328459
Remote Similarity	0.6887	NPC90522
Remote Similarity	0.6883	NPC477153
Remote Similarity	0.6882	NPC114808
Remote Similarity	0.6863	NPC25168
Remote Similarity	0.6859	NPC204579
Remote Similarity	0.6859	NPC110211
Remote Similarity	0.6853	NPC477827
Remote Similarity	0.6853	NPC477826
Remote Similarity	0.6839	NPC205946
Remote Similarity	0.6839	NPC184219
Remote Similarity	0.6839	NPC189116
Remote Similarity	0.6835	NPC194979
Remote Similarity	0.6835	NPC226855
Remote Similarity	0.6828	NPC203628
Remote Similarity	0.6825	NPC90229
Remote Similarity	0.6824	NPC190212
Remote Similarity	0.6823	NPC474077
Remote Similarity	0.6821	NPC94298
Remote Similarity	0.6821	NPC94637
Remote Similarity	0.6821	NPC27633
Remote Similarity	0.6818	NPC132518
Remote Similarity	0.6818	NPC477151
Remote Similarity	0.6816	NPC74360
Remote Similarity	0.6813	NPC314659
Remote Similarity	0.6806	NPC187913
Remote Similarity	0.68	NPC299582
Remote Similarity	0.6797	NPC165197
Remote Similarity	0.6796	NPC5167
Remote Similarity	0.6795	NPC287473
Remote Similarity	0.6788	NPC147542
Remote Similarity	0.6788	NPC317572
Remote Similarity	0.6788	NPC241349
Remote Similarity	0.6788	NPC37992
Remote Similarity	0.6788	NPC220496
Remote Similarity	0.6788	NPC32749
Remote Similarity	0.6788	NPC327916
Remote Similarity	0.6788	NPC42262
Remote Similarity	0.6782	NPC72291
Remote Similarity	0.6774	NPC275145
Remote Similarity	0.6774	NPC474059
Remote Similarity	0.6772	NPC473744
Remote Similarity	0.677	NPC43627
Remote Similarity	0.6759	NPC172170
Remote Similarity	0.6759	NPC34715
Remote Similarity	0.6758	NPC270301
Remote Similarity	0.6758	NPC197335
Remote Similarity	0.6757	NPC26615
Remote Similarity	0.6755	NPC76308
Remote Similarity	0.6755	NPC325295
Remote Similarity	0.6751	NPC309845
Remote Similarity	0.6751	NPC25961
Remote Similarity	0.6748	NPC156892
Remote Similarity	0.674	NPC474815
Remote Similarity	0.6736	NPC475223
Remote Similarity	0.6728	NPC474097
Remote Similarity	0.6727	NPC216312
Remote Similarity	0.6727	NPC471602
Remote Similarity	0.6727	NPC306835
Remote Similarity	0.6727	NPC111422
Remote Similarity	0.6727	NPC476477
Remote Similarity	0.6727	NPC299405
Remote Similarity	0.6727	NPC29771
Remote Similarity	0.6727	NPC256463
Remote Similarity	0.6717	NPC295479
Remote Similarity	0.6717	NPC220241
Remote Similarity	0.6711	NPC153053
Remote Similarity	0.671	NPC217756
Remote Similarity	0.671	NPC297193
Remote Similarity	0.671	NPC67300
Remote Similarity	0.671	NPC325301
Remote Similarity	0.6709	NPC158654
Remote Similarity	0.6709	NPC71525
Remote Similarity	0.6701	NPC475448
Remote Similarity	0.6701	NPC477825
Remote Similarity	0.6701	NPC246983
Remote Similarity	0.6689	NPC128825
Remote Similarity	0.6689	NPC131192
Remote Similarity	0.6688	NPC137416
Remote Similarity	0.6687	NPC18646
Remote Similarity	0.6685	NPC315406
Remote Similarity	0.6684	NPC321428
Remote Similarity	0.6684	NPC303214
Remote Similarity	0.6684	NPC232600
Remote Similarity	0.6684	NPC198160
Remote Similarity	0.6683	NPC119722
Remote Similarity	0.6667	NPC469615
Remote Similarity	0.6667	NPC476473
Remote Similarity	0.6667	NPC197513
Remote Similarity	0.6667	NPC230403
Remote Similarity	0.6667	NPC470441
Remote Similarity	0.6667	NPC268077
Remote Similarity	0.6667	NPC239855
Remote Similarity	0.6667	NPC2596
Remote Similarity	0.6667	NPC477152
Remote Similarity	0.6667	NPC474366
Remote Similarity	0.6667	NPC471652
Remote Similarity	0.6667	NPC17760
Remote Similarity	0.6667	NPC95412
Remote Similarity	0.6649	NPC288759
Remote Similarity	0.6649	NPC28510
Remote Similarity	0.6648	NPC310894
Remote Similarity	0.6647	NPC471444
Remote Similarity	0.6647	NPC257003

Drug Structure

NPD2672 OpenBabel08211702172D 24 24 0 0 0 0 0 0 0 0999 V2000 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009368
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.20
ALogP	-1.9012
MLogP	2.89
XLogP	5.493
HDA	3
HBD	2
Rotatable Bonds	14
TPSA	72.55
RO5 Violation	1