NPASS drugs

Drug Information

Drug ID:	NPD3646
Drug Name:
Molecular Formula:	C19H27NO3
Canonical SMILES:	O=C(C1(CCCCC1)c1ccccc1)OCCN1CCOCC1
Standard InCHI:	InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
Standard InCHIKey:	RQHKZUBCUZVZEF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3646

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	84
0.1-0.2	604
0.2-0.3	1630
0.3-0.4	5591
0.4-0.5	15316
0.5-0.6	6763
0.6-0.7	845
0.7-0.8	55
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	0.8879	NPC158854
Intermediate Similarity	0.8039	NPC9822
Intermediate Similarity	0.7769	NPC84281
Intermediate Similarity	0.7769	NPC169485
Intermediate Similarity	0.7769	NPC213126
Intermediate Similarity	0.7769	NPC317474
Intermediate Similarity	0.7769	NPC291027
Intermediate Similarity	0.7647	NPC294134
Intermediate Similarity	0.7619	NPC69496
Intermediate Similarity	0.7581	NPC474847
Intermediate Similarity	0.7578	NPC233910
Intermediate Similarity	0.7578	NPC245836
Intermediate Similarity	0.7455	NPC322598
Intermediate Similarity	0.7451	NPC288903
Intermediate Similarity	0.7442	NPC313663
Intermediate Similarity	0.7387	NPC221825
Intermediate Similarity	0.7368	NPC476198
Intermediate Similarity	0.7364	NPC270654
Intermediate Similarity	0.7364	NPC226041
Intermediate Similarity	0.7353	NPC323103
Intermediate Similarity	0.7321	NPC316797
Intermediate Similarity	0.7304	NPC142326
Intermediate Similarity	0.7304	NPC94751
Intermediate Similarity	0.7282	NPC270507
Intermediate Similarity	0.7244	NPC136453
Intermediate Similarity	0.7244	NPC65310
Intermediate Similarity	0.72	NPC26285
Intermediate Similarity	0.7188	NPC71933
Intermediate Similarity	0.7188	NPC239990
Intermediate Similarity	0.7188	NPC89923
Intermediate Similarity	0.7188	NPC105114
Intermediate Similarity	0.7188	NPC152850
Intermediate Similarity	0.7184	NPC103387
Intermediate Similarity	0.717	NPC322387
Intermediate Similarity	0.7157	NPC121800
Intermediate Similarity	0.7143	NPC475710
Intermediate Similarity	0.713	NPC86670
Intermediate Similarity	0.713	NPC70940
Intermediate Similarity	0.713	NPC274455
Intermediate Similarity	0.7115	NPC285773
Intermediate Similarity	0.7115	NPC44830
Intermediate Similarity	0.7087	NPC285394
Intermediate Similarity	0.708	NPC476042
Intermediate Similarity	0.708	NPC7435
Intermediate Similarity	0.7069	NPC167336
Intermediate Similarity	0.7059	NPC170484
Intermediate Similarity	0.7037	NPC231591
Intermediate Similarity	0.7034	NPC469636
Intermediate Similarity	0.7031	NPC4974
Intermediate Similarity	0.7027	NPC172925
Intermediate Similarity	0.7023	NPC157311
Intermediate Similarity	0.7018	NPC473325
Intermediate Similarity	0.7018	NPC128248
Intermediate Similarity	0.7018	NPC42211
Intermediate Similarity	0.7018	NPC133809
Intermediate Similarity	0.7018	NPC136810
Intermediate Similarity	0.7	NPC79496
Remote Similarity	0.6972	NPC213156
Remote Similarity	0.6972	NPC240108
Remote Similarity	0.6972	NPC84288
Remote Similarity	0.697	NPC8761
Remote Similarity	0.697	NPC44805
Remote Similarity	0.6944	NPC329064
Remote Similarity	0.6942	NPC469547
Remote Similarity	0.6942	NPC128368
Remote Similarity	0.6935	NPC45794
Remote Similarity	0.693	NPC118343
Remote Similarity	0.6923	NPC471186
Remote Similarity	0.6923	NPC199738
Remote Similarity	0.6923	NPC269457
Remote Similarity	0.6923	NPC210950
Remote Similarity	0.6909	NPC86987
Remote Similarity	0.6905	NPC190663
Remote Similarity	0.6905	NPC80150
Remote Similarity	0.688	NPC310467
Remote Similarity	0.687	NPC225079
Remote Similarity	0.686	NPC280789
Remote Similarity	0.6842	NPC246913
Remote Similarity	0.6842	NPC35448
Remote Similarity	0.6842	NPC271475
Remote Similarity	0.6842	NPC78701
Remote Similarity	0.6838	NPC281104
Remote Similarity	0.6833	NPC292758
Remote Similarity	0.6833	NPC65855
Remote Similarity	0.6829	NPC221275
Remote Similarity	0.6827	NPC127343
Remote Similarity	0.6818	NPC258627
Remote Similarity	0.6812	NPC161069
Remote Similarity	0.6807	NPC21929
Remote Similarity	0.68	NPC169328
Remote Similarity	0.6797	NPC160493
Remote Similarity	0.6783	NPC146351
Remote Similarity	0.6783	NPC12730
Remote Similarity	0.678	NPC67043
Remote Similarity	0.678	NPC473418
Remote Similarity	0.6777	NPC319579
Remote Similarity	0.6777	NPC167504
Remote Similarity	0.6777	NPC210089
Remote Similarity	0.6777	NPC95126
Remote Similarity	0.6777	NPC475002
Remote Similarity	0.6772	NPC473243
Remote Similarity	0.6765	NPC478140
Remote Similarity	0.6757	NPC317645
Remote Similarity	0.6757	NPC187725
Remote Similarity	0.6757	NPC141607
Remote Similarity	0.6754	NPC122493
Remote Similarity	0.6754	NPC324569
Remote Similarity	0.6754	NPC276775
Remote Similarity	0.6754	NPC10781
Remote Similarity	0.6754	NPC293628
Remote Similarity	0.6754	NPC249912
Remote Similarity	0.6754	NPC103048
Remote Similarity	0.6754	NPC92754
Remote Similarity	0.6752	NPC301943
Remote Similarity	0.6752	NPC329556
Remote Similarity	0.6752	NPC474365
Remote Similarity	0.675	NPC10251
Remote Similarity	0.675	NPC17417
Remote Similarity	0.6748	NPC471721
Remote Similarity	0.6727	NPC220893
Remote Similarity	0.6724	NPC264728
Remote Similarity	0.6723	NPC474111
Remote Similarity	0.6723	NPC329705
Remote Similarity	0.6721	NPC82899
Remote Similarity	0.6721	NPC270699
Remote Similarity	0.672	NPC212891
Remote Similarity	0.6697	NPC89377
Remote Similarity	0.6696	NPC225060
Remote Similarity	0.6696	NPC77273
Remote Similarity	0.6695	NPC269644
Remote Similarity	0.6694	NPC93084
Remote Similarity	0.6694	NPC214067
Remote Similarity	0.6694	NPC196246
Remote Similarity	0.6694	NPC251854
Remote Similarity	0.6693	NPC202015
Remote Similarity	0.6693	NPC204784
Remote Similarity	0.6692	NPC473938
Remote Similarity	0.6692	NPC328107
Remote Similarity	0.6667	NPC56493
Remote Similarity	0.6667	NPC95965
Remote Similarity	0.6667	NPC470007
Remote Similarity	0.6667	NPC152812
Remote Similarity	0.6667	NPC12695
Remote Similarity	0.6643	NPC475128
Remote Similarity	0.6642	NPC127741
Remote Similarity	0.6641	NPC295664
Remote Similarity	0.6639	NPC1082
Remote Similarity	0.6639	NPC474157
Remote Similarity	0.6639	NPC305912
Remote Similarity	0.6639	NPC137315
Remote Similarity	0.6638	NPC325497
Remote Similarity	0.6637	NPC261181
Remote Similarity	0.6636	NPC325441
Remote Similarity	0.662	NPC138775
Remote Similarity	0.6613	NPC326664
Remote Similarity	0.6613	NPC307651
Remote Similarity	0.6612	NPC281604
Remote Similarity	0.6612	NPC265407
Remote Similarity	0.6612	NPC83628
Remote Similarity	0.6612	NPC40178
Remote Similarity	0.661	NPC60679
Remote Similarity	0.661	NPC160382
Remote Similarity	0.661	NPC255676
Remote Similarity	0.661	NPC89886
Remote Similarity	0.661	NPC164859
Remote Similarity	0.6609	NPC289201
Remote Similarity	0.6609	NPC477767
Remote Similarity	0.6607	NPC119631
Remote Similarity	0.6607	NPC125226
Remote Similarity	0.6594	NPC316906
Remote Similarity	0.6591	NPC275576
Remote Similarity	0.6591	NPC470765
Remote Similarity	0.6589	NPC314192
Remote Similarity	0.6589	NPC50872
Remote Similarity	0.6587	NPC242764
Remote Similarity	0.6587	NPC105141
Remote Similarity	0.6585	NPC471189
Remote Similarity	0.6585	NPC471188
Remote Similarity	0.6583	NPC119271
Remote Similarity	0.6581	NPC70624
Remote Similarity	0.6579	NPC206764
Remote Similarity	0.6579	NPC130398
Remote Similarity	0.6571	NPC272260
Remote Similarity	0.656	NPC210092
Remote Similarity	0.656	NPC306740
Remote Similarity	0.656	NPC33742
Remote Similarity	0.6557	NPC24777
Remote Similarity	0.6557	NPC174099
Remote Similarity	0.6555	NPC114594
Remote Similarity	0.6555	NPC19136
Remote Similarity	0.6552	NPC120393
Remote Similarity	0.6552	NPC160548
Remote Similarity	0.6552	NPC210529
Remote Similarity	0.6552	NPC175852
Remote Similarity	0.6552	NPC145052
Remote Similarity	0.6549	NPC323164
Remote Similarity	0.6542	NPC230068
Remote Similarity	0.6541	NPC473220
Remote Similarity	0.6541	NPC169913
Remote Similarity	0.6541	NPC470753

Drug Structure

NPD3646 OpenBabel08211703112D 23 25 0 0 0 0 0 0 0 0999 V2000 6.2061 -3.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 0.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0721 -3.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0721 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2822 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -0.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -0.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 0.6782 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 4.4889 -0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000285
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	126402
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.20
ALogP	-1.2714
MLogP	3.11
XLogP	4.715
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	38.77
RO5 Violation	0