NPASS drugs

Drug Information

Drug ID:	NPD3730
Drug Name:
Molecular Formula:	C19H36O5
Canonical SMILES:	CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)CO
Standard InCHI:	InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
Standard InCHIKey:	ZQBULZYTDGUSSK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3730

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	327
0.1-0.2	3048
0.2-0.3	10903
0.3-0.4	7230
0.4-0.5	6618
0.5-0.6	2185
0.6-0.7	436
0.7-0.8	115
0.8-0.85	18
0.85-0.9	4
0.9-0.95	2
0.95-1	4

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	NPC320588
High Similarity	1.0	NPC469937
High Similarity	1.0	NPC53463
High Similarity	1.0	NPC23155
High Similarity	0.9091	NPC470363
High Similarity	0.9	NPC26253
High Similarity	0.8824	NPC55678
High Similarity	0.88	NPC106872
High Similarity	0.86	NPC324004
High Similarity	0.86	NPC328497
Intermediate Similarity	0.8462	NPC90904
Intermediate Similarity	0.84	NPC30195
Intermediate Similarity	0.84	NPC12438
Intermediate Similarity	0.8302	NPC100096
Intermediate Similarity	0.8302	NPC287811
Intermediate Similarity	0.82	NPC47363
Intermediate Similarity	0.82	NPC287231
Intermediate Similarity	0.8182	NPC289979
Intermediate Similarity	0.8077	NPC200618
Intermediate Similarity	0.8077	NPC131770
Intermediate Similarity	0.8065	NPC206601
Intermediate Similarity	0.8065	NPC271921
Intermediate Similarity	0.8065	NPC330426
Intermediate Similarity	0.8065	NPC22101
Intermediate Similarity	0.8065	NPC127091
Intermediate Similarity	0.8065	NPC104537
Intermediate Similarity	0.8065	NPC148192
Intermediate Similarity	0.8065	NPC469925
Intermediate Similarity	0.7937	NPC48218
Intermediate Similarity	0.7937	NPC141481
Intermediate Similarity	0.7937	NPC473559
Intermediate Similarity	0.7937	NPC324981
Intermediate Similarity	0.7925	NPC304162
Intermediate Similarity	0.7843	NPC469781
Intermediate Similarity	0.7812	NPC285003
Intermediate Similarity	0.7812	NPC241265
Intermediate Similarity	0.78	NPC203531
Intermediate Similarity	0.78	NPC236579
Intermediate Similarity	0.7778	NPC473829
Intermediate Similarity	0.7778	NPC475443
Intermediate Similarity	0.7705	NPC235788
Intermediate Similarity	0.7705	NPC325773
Intermediate Similarity	0.7692	NPC470268
Intermediate Similarity	0.7692	NPC321873
Intermediate Similarity	0.7692	NPC476660
Intermediate Similarity	0.7656	NPC50228
Intermediate Similarity	0.7656	NPC82315
Intermediate Similarity	0.7656	NPC97736
Intermediate Similarity	0.7647	NPC74845
Intermediate Similarity	0.76	NPC209970
Intermediate Similarity	0.76	NPC149184
Intermediate Similarity	0.76	NPC307783
Intermediate Similarity	0.76	NPC171736
Intermediate Similarity	0.76	NPC196924
Intermediate Similarity	0.76	NPC53541
Intermediate Similarity	0.76	NPC216630
Intermediate Similarity	0.7581	NPC314103
Intermediate Similarity	0.7576	NPC185419
Intermediate Similarity	0.7576	NPC184550
Intermediate Similarity	0.7538	NPC473772
Intermediate Similarity	0.7538	NPC211428
Intermediate Similarity	0.75	NPC286842
Intermediate Similarity	0.75	NPC17935
Intermediate Similarity	0.7463	NPC291228
Intermediate Similarity	0.7463	NPC308096
Intermediate Similarity	0.7463	NPC163812
Intermediate Similarity	0.7463	NPC206823
Intermediate Similarity	0.7451	NPC67462
Intermediate Similarity	0.7424	NPC169976
Intermediate Similarity	0.7424	NPC114640
Intermediate Similarity	0.7424	NPC170963
Intermediate Similarity	0.7424	NPC42526
Intermediate Similarity	0.7424	NPC33267
Intermediate Similarity	0.7424	NPC324165
Intermediate Similarity	0.7424	NPC126366
Intermediate Similarity	0.74	NPC161097
Intermediate Similarity	0.74	NPC40597
Intermediate Similarity	0.74	NPC149299
Intermediate Similarity	0.74	NPC256163
Intermediate Similarity	0.74	NPC165533
Intermediate Similarity	0.74	NPC250028
Intermediate Similarity	0.74	NPC28598
Intermediate Similarity	0.74	NPC12156
Intermediate Similarity	0.7358	NPC105329
Intermediate Similarity	0.7358	NPC145045
Intermediate Similarity	0.7358	NPC63182
Intermediate Similarity	0.7358	NPC52700
Intermediate Similarity	0.7353	NPC474321
Intermediate Similarity	0.7308	NPC317128
Intermediate Similarity	0.7246	NPC228411
Intermediate Similarity	0.7222	NPC326957
Intermediate Similarity	0.7206	NPC39266
Intermediate Similarity	0.7206	NPC475232
Intermediate Similarity	0.7206	NPC169085
Intermediate Similarity	0.7206	NPC474100
Intermediate Similarity	0.7206	NPC473775
Intermediate Similarity	0.7206	NPC9763
Intermediate Similarity	0.7206	NPC51249
Intermediate Similarity	0.7206	NPC225748
Intermediate Similarity	0.7206	NPC475260
Intermediate Similarity	0.7206	NPC473699
Intermediate Similarity	0.72	NPC214610
Intermediate Similarity	0.72	NPC279026
Intermediate Similarity	0.72	NPC301696
Intermediate Similarity	0.72	NPC113928
Intermediate Similarity	0.72	NPC261080
Intermediate Similarity	0.72	NPC154186
Intermediate Similarity	0.72	NPC14227
Intermediate Similarity	0.72	NPC219536
Intermediate Similarity	0.72	NPC118968
Intermediate Similarity	0.72	NPC223249
Intermediate Similarity	0.72	NPC201844
Intermediate Similarity	0.72	NPC80234
Intermediate Similarity	0.72	NPC294085
Intermediate Similarity	0.72	NPC301585
Intermediate Similarity	0.72	NPC183424
Intermediate Similarity	0.72	NPC31551
Intermediate Similarity	0.7188	NPC476657
Intermediate Similarity	0.7188	NPC76881
Intermediate Similarity	0.7188	NPC12040
Intermediate Similarity	0.7188	NPC476655
Intermediate Similarity	0.7188	NPC476654
Intermediate Similarity	0.7188	NPC476330
Intermediate Similarity	0.717	NPC62014
Intermediate Similarity	0.717	NPC273545
Intermediate Similarity	0.717	NPC8219
Intermediate Similarity	0.7143	NPC54925
Intermediate Similarity	0.7143	NPC477350
Intermediate Similarity	0.7097	NPC321919
Intermediate Similarity	0.7097	NPC81896
Intermediate Similarity	0.7077	NPC476659
Intermediate Similarity	0.7077	NPC476656
Intermediate Similarity	0.7059	NPC152008
Intermediate Similarity	0.7042	NPC476781
Intermediate Similarity	0.7042	NPC216883
Intermediate Similarity	0.7042	NPC476782
Intermediate Similarity	0.7042	NPC476783
Intermediate Similarity	0.7	NPC201622
Intermediate Similarity	0.7	NPC305660
Intermediate Similarity	0.7	NPC197039
Intermediate Similarity	0.7	NPC22903
Intermediate Similarity	0.7	NPC54980
Intermediate Similarity	0.7	NPC268826
Remote Similarity	0.6984	NPC321838
Remote Similarity	0.6984	NPC201939
Remote Similarity	0.6981	NPC76051
Remote Similarity	0.6981	NPC19305
Remote Similarity	0.6981	NPC255837
Remote Similarity	0.697	NPC99619
Remote Similarity	0.697	NPC26500
Remote Similarity	0.6944	NPC146380
Remote Similarity	0.6944	NPC477320
Remote Similarity	0.6944	NPC477330
Remote Similarity	0.6944	NPC477326
Remote Similarity	0.6944	NPC113745
Remote Similarity	0.6944	NPC281563
Remote Similarity	0.6944	NPC477328
Remote Similarity	0.6944	NPC475425
Remote Similarity	0.6944	NPC477329
Remote Similarity	0.6944	NPC477323
Remote Similarity	0.6944	NPC477325
Remote Similarity	0.6944	NPC109887
Remote Similarity	0.6923	NPC469926
Remote Similarity	0.6923	NPC471761
Remote Similarity	0.6923	NPC190418
Remote Similarity	0.6923	NPC471760
Remote Similarity	0.6909	NPC8597
Remote Similarity	0.6909	NPC21844
Remote Similarity	0.6909	NPC249754
Remote Similarity	0.6901	NPC330017
Remote Similarity	0.6875	NPC474552
Remote Similarity	0.6866	NPC250619
Remote Similarity	0.6866	NPC209327
Remote Similarity	0.6866	NPC273508
Remote Similarity	0.6849	NPC294748
Remote Similarity	0.6849	NPC146992
Remote Similarity	0.6849	NPC477346
Remote Similarity	0.6849	NPC477344
Remote Similarity	0.6849	NPC85759
Remote Similarity	0.6849	NPC158302
Remote Similarity	0.6849	NPC22742
Remote Similarity	0.6825	NPC243532
Remote Similarity	0.6806	NPC474003
Remote Similarity	0.68	NPC128996
Remote Similarity	0.6792	NPC71317
Remote Similarity	0.6792	NPC129972
Remote Similarity	0.6792	NPC301528
Remote Similarity	0.6792	NPC176500
Remote Similarity	0.6786	NPC477878
Remote Similarity	0.6786	NPC324793
Remote Similarity	0.6769	NPC68343
Remote Similarity	0.6769	NPC476658
Remote Similarity	0.6769	NPC328089
Remote Similarity	0.6765	NPC28526
Remote Similarity	0.6757	NPC267592
Remote Similarity	0.6757	NPC47653
Remote Similarity	0.6727	NPC308301
Remote Similarity	0.6724	NPC314084
Remote Similarity	0.6721	NPC148424
Remote Similarity	0.6719	NPC469923

Drug Structure

NPD3730 OpenBabel08211703112D 25 24 0 0 1 0 0 0 0 0999 V2000 7.7942 -2.5000 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 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 4.3301 -1.5000 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 3.4641 -1.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 3 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 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 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007758
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.26
ALogP	-3.3775
MLogP	3
XLogP	5.796
HDA	5
HBD	1
Rotatable Bonds	21
TPSA	72.83
RO5 Violation	2