NPASS drugs

Drug Information

Drug ID:	NPD6027
Drug Name:	Dipipanone
Molecular Formula:	C24H31NO
Canonical SMILES:	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N1CCCCC1)C
Standard InCHI:	InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
Standard InCHIKey:	SVDHSZFEQYXRDC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6027

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	96
0.1-0.2	836
0.2-0.3	2928
0.3-0.4	10242
0.4-0.5	13801
0.5-0.6	2532
0.6-0.7	410
0.7-0.8	43
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.8911	NPC167336
Intermediate Similarity	0.819	NPC473418
Intermediate Similarity	0.789	NPC158854
Intermediate Similarity	0.7723	NPC470926
Intermediate Similarity	0.7632	NPC473573
Intermediate Similarity	0.7553	NPC9796
Intermediate Similarity	0.75	NPC285394
Intermediate Similarity	0.7396	NPC272260
Intermediate Similarity	0.7353	NPC298115
Intermediate Similarity	0.7297	NPC45033
Intermediate Similarity	0.729	NPC322598
Intermediate Similarity	0.7245	NPC231986
Intermediate Similarity	0.7238	NPC246757
Intermediate Similarity	0.7238	NPC291070
Intermediate Similarity	0.7216	NPC139901
Intermediate Similarity	0.7216	NPC151405
Intermediate Similarity	0.719	NPC291027
Intermediate Similarity	0.719	NPC84281
Intermediate Similarity	0.719	NPC213126
Intermediate Similarity	0.719	NPC317474
Intermediate Similarity	0.719	NPC169485
Intermediate Similarity	0.717	NPC329430
Intermediate Similarity	0.717	NPC256452
Intermediate Similarity	0.7167	NPC27833
Intermediate Similarity	0.7157	NPC305602
Intermediate Similarity	0.7157	NPC69057
Intermediate Similarity	0.7157	NPC17497
Intermediate Similarity	0.7154	NPC79698
Intermediate Similarity	0.7143	NPC59677
Intermediate Similarity	0.7143	NPC95868
Intermediate Similarity	0.7128	NPC285679
Intermediate Similarity	0.7113	NPC103488
Intermediate Similarity	0.7105	NPC292758
Intermediate Similarity	0.7105	NPC65855
Intermediate Similarity	0.7103	NPC185208
Intermediate Similarity	0.7103	NPC219573
Intermediate Similarity	0.7091	NPC239854
Intermediate Similarity	0.7075	NPC71140
Intermediate Similarity	0.7071	NPC273033
Intermediate Similarity	0.7071	NPC12936
Intermediate Similarity	0.7037	NPC239185
Intermediate Similarity	0.7031	NPC313663
Intermediate Similarity	0.7021	NPC74458
Intermediate Similarity	0.7	NPC220698
Intermediate Similarity	0.7	NPC474582
Remote Similarity	0.6991	NPC473498
Remote Similarity	0.6981	NPC323420
Remote Similarity	0.6972	NPC134882
Remote Similarity	0.697	NPC17408
Remote Similarity	0.697	NPC285716
Remote Similarity	0.697	NPC477703
Remote Similarity	0.697	NPC71664
Remote Similarity	0.696	NPC119326
Remote Similarity	0.6953	NPC473962
Remote Similarity	0.6949	NPC246904
Remote Similarity	0.6947	NPC316906
Remote Similarity	0.6942	NPC226143
Remote Similarity	0.6931	NPC273758
Remote Similarity	0.6931	NPC104070
Remote Similarity	0.6923	NPC267262
Remote Similarity	0.6903	NPC476198
Remote Similarity	0.6887	NPC125226
Remote Similarity	0.6881	NPC265220
Remote Similarity	0.6875	NPC126458
Remote Similarity	0.6857	NPC231591
Remote Similarity	0.6857	NPC418308
Remote Similarity	0.6847	NPC476993
Remote Similarity	0.6847	NPC109514
Remote Similarity	0.6832	NPC230068
Remote Similarity	0.6829	NPC257490
Remote Similarity	0.6818	NPC49994
Remote Similarity	0.6818	NPC75724
Remote Similarity	0.6807	NPC33742
Remote Similarity	0.6807	NPC113099
Remote Similarity	0.68	NPC190567
Remote Similarity	0.6797	NPC69496
Remote Similarity	0.6796	NPC123476
Remote Similarity	0.6792	NPC19256
Remote Similarity	0.6792	NPC277277
Remote Similarity	0.6772	NPC305717
Remote Similarity	0.6768	NPC2785
Remote Similarity	0.6768	NPC285470
Remote Similarity	0.6768	NPC36342
Remote Similarity	0.6759	NPC289883
Remote Similarity	0.6757	NPC476042
Remote Similarity	0.6754	NPC474695
Remote Similarity	0.6746	NPC474847
Remote Similarity	0.6733	NPC145053
Remote Similarity	0.6729	NPC284475
Remote Similarity	0.6726	NPC472691
Remote Similarity	0.6726	NPC471829
Remote Similarity	0.6726	NPC474866
Remote Similarity	0.6726	NPC471317
Remote Similarity	0.6726	NPC475939
Remote Similarity	0.6723	NPC35850
Remote Similarity	0.6723	NPC276949
Remote Similarity	0.67	NPC300205
Remote Similarity	0.6699	NPC133162
Remote Similarity	0.6698	NPC113307
Remote Similarity	0.6697	NPC472880
Remote Similarity	0.6697	NPC260233
Remote Similarity	0.6693	NPC136453
Remote Similarity	0.6693	NPC65310
Remote Similarity	0.6692	NPC257390
Remote Similarity	0.6667	NPC472164
Remote Similarity	0.6667	NPC60408
Remote Similarity	0.6667	NPC188844
Remote Similarity	0.6667	NPC179726
Remote Similarity	0.6667	NPC1682
Remote Similarity	0.6667	NPC155232
Remote Similarity	0.6667	NPC245966
Remote Similarity	0.6667	NPC177684
Remote Similarity	0.6667	NPC153885
Remote Similarity	0.6667	NPC291962
Remote Similarity	0.6667	NPC473661
Remote Similarity	0.6667	NPC298023
Remote Similarity	0.6641	NPC245836
Remote Similarity	0.6641	NPC152850
Remote Similarity	0.6641	NPC105114
Remote Similarity	0.6641	NPC233910
Remote Similarity	0.6641	NPC71933
Remote Similarity	0.6641	NPC239990
Remote Similarity	0.6641	NPC89923
Remote Similarity	0.664	NPC26285
Remote Similarity	0.6639	NPC470545
Remote Similarity	0.6638	NPC55529
Remote Similarity	0.6637	NPC291610
Remote Similarity	0.6634	NPC157055
Remote Similarity	0.6634	NPC164086
Remote Similarity	0.6613	NPC161956
Remote Similarity	0.6613	NPC112373
Remote Similarity	0.6613	NPC258531
Remote Similarity	0.6612	NPC188010
Remote Similarity	0.661	NPC319579
Remote Similarity	0.6609	NPC67043
Remote Similarity	0.6607	NPC12730
Remote Similarity	0.6606	NPC238219
Remote Similarity	0.6604	NPC157778
Remote Similarity	0.6602	NPC474088
Remote Similarity	0.6585	NPC470546
Remote Similarity	0.6577	NPC472258
Remote Similarity	0.6577	NPC103048
Remote Similarity	0.6574	NPC133461
Remote Similarity	0.6574	NPC187725
Remote Similarity	0.6574	NPC141607
Remote Similarity	0.6571	NPC203076
Remote Similarity	0.6571	NPC307
Remote Similarity	0.6571	NPC160339
Remote Similarity	0.6566	NPC271642
Remote Similarity	0.656	NPC314192
Remote Similarity	0.6557	NPC470544
Remote Similarity	0.6552	NPC472700
Remote Similarity	0.6552	NPC472699
Remote Similarity	0.6541	NPC151706
Remote Similarity	0.6541	NPC118099
Remote Similarity	0.6541	NPC273907
Remote Similarity	0.6541	NPC49577
Remote Similarity	0.6541	NPC293377
Remote Similarity	0.6541	NPC474811
Remote Similarity	0.6541	NPC475598
Remote Similarity	0.6541	NPC474787
Remote Similarity	0.6541	NPC260045
Remote Similarity	0.6541	NPC90194
Remote Similarity	0.6541	NPC76785
Remote Similarity	0.6541	NPC9687
Remote Similarity	0.6541	NPC475318
Remote Similarity	0.6541	NPC474855
Remote Similarity	0.6541	NPC79465
Remote Similarity	0.6541	NPC476102
Remote Similarity	0.6538	NPC169016
Remote Similarity	0.6531	NPC208075
Remote Similarity	0.6519	NPC153007
Remote Similarity	0.6509	NPC43945
Remote Similarity	0.6508	NPC268534
Remote Similarity	0.6504	NPC476440
Remote Similarity	0.6496	NPC472695
Remote Similarity	0.6496	NPC472696
Remote Similarity	0.6496	NPC472701
Remote Similarity	0.6496	NPC472683
Remote Similarity	0.6493	NPC471123
Remote Similarity	0.6489	NPC157311
Remote Similarity	0.6486	NPC12695
Remote Similarity	0.6481	NPC303967
Remote Similarity	0.6481	NPC67585
Remote Similarity	0.6481	NPC110420
Remote Similarity	0.6481	NPC173413
Remote Similarity	0.6481	NPC58872
Remote Similarity	0.648	NPC302169
Remote Similarity	0.6466	NPC471186
Remote Similarity	0.6465	NPC98976
Remote Similarity	0.6462	NPC116057
Remote Similarity	0.6462	NPC473322
Remote Similarity	0.6462	NPC111428
Remote Similarity	0.646	NPC221825
Remote Similarity	0.6455	NPC34243
Remote Similarity	0.6442	NPC119677
Remote Similarity	0.6442	NPC215008
Remote Similarity	0.6441	NPC470252
Remote Similarity	0.6439	NPC44805
Remote Similarity	0.6439	NPC8761

Drug Structure

NPD6027 OpenBabel08211708292D 26 28 0 0 1 0 0 0 0 0999 V2000 1.4136 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 2.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -0.4828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8274 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -1.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB01491
ChEMBL	CHEMBL2111157
IUPHAR/BPS	9081
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135479
CAS Number	467-83-4

Drug Properties

Molecular Weight	349.24
ALogP	-1.3118
MLogP	3.88
XLogP	8.111
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	20.31
RO5 Violation	1