NPASS drugs

Drug Information

Drug ID:	NPD3729
Drug Name:
Molecular Formula:	C19H36O5
Canonical SMILES:	OC(CCCCCC(C(=O)O)(C)C)CCCCCC(C(=O)O)(C)C
Standard InCHI:	InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
Standard InCHIKey:	HYHMLYSLQUKXKP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3729

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	177
0.1-0.2	2646
0.2-0.3	11232
0.3-0.4	6280
0.4-0.5	5994
0.5-0.6	3908
0.6-0.7	568
0.7-0.8	74
0.8-0.85	9
0.85-0.9	2
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	0.86	NPC324004
High Similarity	0.86	NPC328497
Intermediate Similarity	0.8431	NPC106872
Intermediate Similarity	0.8421	NPC470363
Intermediate Similarity	0.8333	NPC476330
Intermediate Similarity	0.8235	NPC21844
Intermediate Similarity	0.8113	NPC90904
Intermediate Similarity	0.8077	NPC477878
Intermediate Similarity	0.8077	NPC324793
Intermediate Similarity	0.8039	NPC12438
Intermediate Similarity	0.8039	NPC30195
Intermediate Similarity	0.7925	NPC304162
Intermediate Similarity	0.7869	NPC314103
Intermediate Similarity	0.7857	NPC469937
Intermediate Similarity	0.7857	NPC320588
Intermediate Similarity	0.7857	NPC23155
Intermediate Similarity	0.7857	NPC53463
Intermediate Similarity	0.7843	NPC55023
Intermediate Similarity	0.7843	NPC469781
Intermediate Similarity	0.7736	NPC131770
Intermediate Similarity	0.7736	NPC200618
Intermediate Similarity	0.7705	NPC474552
Intermediate Similarity	0.7692	NPC314679
Intermediate Similarity	0.7679	NPC72722
Intermediate Similarity	0.7647	NPC74845
Intermediate Similarity	0.7636	NPC100096
Intermediate Similarity	0.76	NPC209970
Intermediate Similarity	0.76	NPC196924
Intermediate Similarity	0.76	NPC307783
Intermediate Similarity	0.76	NPC216630
Intermediate Similarity	0.76	NPC149184
Intermediate Similarity	0.76	NPC171736
Intermediate Similarity	0.7547	NPC249754
Intermediate Similarity	0.75	NPC475821
Intermediate Similarity	0.75	NPC287231
Intermediate Similarity	0.75	NPC47363
Intermediate Similarity	0.75	NPC469925
Intermediate Similarity	0.7451	NPC67462
Intermediate Similarity	0.7419	NPC235788
Intermediate Similarity	0.7385	NPC319007
Intermediate Similarity	0.7385	NPC82315
Intermediate Similarity	0.7321	NPC314084
Intermediate Similarity	0.7273	NPC26253
Intermediate Similarity	0.7258	NPC469923
Intermediate Similarity	0.7231	NPC286842
Intermediate Similarity	0.7213	NPC472019
Intermediate Similarity	0.7213	NPC226602
Intermediate Similarity	0.7213	NPC472020
Intermediate Similarity	0.72	NPC261080
Intermediate Similarity	0.72	NPC301696
Intermediate Similarity	0.72	NPC118968
Intermediate Similarity	0.72	NPC201844
Intermediate Similarity	0.72	NPC183424
Intermediate Similarity	0.72	NPC279026
Intermediate Similarity	0.72	NPC214610
Intermediate Similarity	0.72	NPC294085
Intermediate Similarity	0.72	NPC301585
Intermediate Similarity	0.72	NPC113928
Intermediate Similarity	0.72	NPC154186
Intermediate Similarity	0.72	NPC14227
Intermediate Similarity	0.7188	NPC215987
Intermediate Similarity	0.7188	NPC306805
Intermediate Similarity	0.717	NPC8219
Intermediate Similarity	0.7164	NPC470268
Intermediate Similarity	0.7143	NPC4209
Intermediate Similarity	0.7143	NPC55678
Intermediate Similarity	0.7115	NPC236579
Intermediate Similarity	0.7115	NPC203531
Intermediate Similarity	0.7101	NPC280026
Intermediate Similarity	0.7101	NPC167702
Intermediate Similarity	0.7097	NPC472021
Intermediate Similarity	0.7059	NPC28598
Intermediate Similarity	0.7059	NPC161097
Intermediate Similarity	0.7042	NPC207010
Intermediate Similarity	0.7042	NPC317913
Intermediate Similarity	0.7042	NPC469867
Intermediate Similarity	0.7037	NPC308301
Intermediate Similarity	0.7018	NPC287811
Intermediate Similarity	0.7015	NPC476734
Intermediate Similarity	0.7015	NPC469941
Intermediate Similarity	0.7015	NPC319671
Intermediate Similarity	0.7015	NPC252032
Intermediate Similarity	0.7	NPC179858
Intermediate Similarity	0.7	NPC268826
Intermediate Similarity	0.7	NPC212733
Remote Similarity	0.6981	NPC317128
Remote Similarity	0.6981	NPC76051
Remote Similarity	0.6981	NPC19305
Remote Similarity	0.6981	NPC255837
Remote Similarity	0.697	NPC41542
Remote Similarity	0.697	NPC472984
Remote Similarity	0.6964	NPC476469
Remote Similarity	0.6957	NPC473775
Remote Similarity	0.6957	NPC473699
Remote Similarity	0.6957	NPC51249
Remote Similarity	0.6957	NPC475260
Remote Similarity	0.6957	NPC474100
Remote Similarity	0.6957	NPC475232
Remote Similarity	0.6944	NPC34046
Remote Similarity	0.6944	NPC185465
Remote Similarity	0.6944	NPC472608
Remote Similarity	0.6944	NPC26029
Remote Similarity	0.6944	NPC324700
Remote Similarity	0.6944	NPC80089
Remote Similarity	0.6944	NPC224802
Remote Similarity	0.6944	NPC171426
Remote Similarity	0.6935	NPC469924
Remote Similarity	0.6923	NPC53541
Remote Similarity	0.6923	NPC248763
Remote Similarity	0.6923	NPC19311
Remote Similarity	0.6923	NPC325452
Remote Similarity	0.6923	NPC230047
Remote Similarity	0.6923	NPC469791
Remote Similarity	0.6912	NPC91369
Remote Similarity	0.6912	NPC477929
Remote Similarity	0.6863	NPC31551
Remote Similarity	0.6863	NPC219536
Remote Similarity	0.6857	NPC317212
Remote Similarity	0.6857	NPC477930
Remote Similarity	0.6849	NPC320144
Remote Similarity	0.6849	NPC201276
Remote Similarity	0.6849	NPC80891
Remote Similarity	0.6842	NPC305182
Remote Similarity	0.6825	NPC469921
Remote Similarity	0.6825	NPC243532
Remote Similarity	0.6818	NPC473899
Remote Similarity	0.6812	NPC478227
Remote Similarity	0.6812	NPC469940
Remote Similarity	0.6806	NPC477919
Remote Similarity	0.6806	NPC180199
Remote Similarity	0.6806	NPC474433
Remote Similarity	0.6806	NPC298168
Remote Similarity	0.6806	NPC143133
Remote Similarity	0.6792	NPC129972
Remote Similarity	0.6792	NPC71317
Remote Similarity	0.6792	NPC301528
Remote Similarity	0.6765	NPC28526
Remote Similarity	0.6761	NPC179922
Remote Similarity	0.6761	NPC472311
Remote Similarity	0.6761	NPC228411
Remote Similarity	0.6731	NPC165533
Remote Similarity	0.6731	NPC149299
Remote Similarity	0.6731	NPC12156
Remote Similarity	0.6731	NPC250028
Remote Similarity	0.6731	NPC256163
Remote Similarity	0.6731	NPC40597
Remote Similarity	0.6727	NPC52700
Remote Similarity	0.6727	NPC105329
Remote Similarity	0.6727	NPC63182
Remote Similarity	0.6727	NPC145045
Remote Similarity	0.6719	NPC201939
Remote Similarity	0.6712	NPC199965
Remote Similarity	0.6712	NPC476986
Remote Similarity	0.6712	NPC476732
Remote Similarity	0.6712	NPC243594
Remote Similarity	0.6712	NPC31031
Remote Similarity	0.6712	NPC470905
Remote Similarity	0.6712	NPC329117
Remote Similarity	0.6667	NPC12933
Remote Similarity	0.6667	NPC279537
Remote Similarity	0.6667	NPC477933
Remote Similarity	0.6667	NPC22903
Remote Similarity	0.6667	NPC476071
Remote Similarity	0.6667	NPC477932
Remote Similarity	0.6667	NPC477850
Remote Similarity	0.6667	NPC474020
Remote Similarity	0.6667	NPC201622
Remote Similarity	0.6667	NPC305660
Remote Similarity	0.6667	NPC54980
Remote Similarity	0.6667	NPC469926
Remote Similarity	0.6667	NPC17935
Remote Similarity	0.6622	NPC308545
Remote Similarity	0.6622	NPC472310
Remote Similarity	0.6622	NPC82488
Remote Similarity	0.6618	NPC281203
Remote Similarity	0.6618	NPC290445
Remote Similarity	0.6618	NPC103647
Remote Similarity	0.6618	NPC469724
Remote Similarity	0.6618	NPC31187
Remote Similarity	0.6618	NPC2568
Remote Similarity	0.6618	NPC260319
Remote Similarity	0.6618	NPC478228
Remote Similarity	0.6618	NPC474954
Remote Similarity	0.6618	NPC470956
Remote Similarity	0.6618	NPC36616
Remote Similarity	0.6618	NPC180777
Remote Similarity	0.6618	NPC100917
Remote Similarity	0.6607	NPC326957
Remote Similarity	0.6604	NPC103286
Remote Similarity	0.6604	NPC163746
Remote Similarity	0.66	NPC474392
Remote Similarity	0.66	NPC474914
Remote Similarity	0.66	NPC134782
Remote Similarity	0.66	NPC155263
Remote Similarity	0.6579	NPC100366
Remote Similarity	0.6579	NPC311642
Remote Similarity	0.6579	NPC164289
Remote Similarity	0.6579	NPC289486
Remote Similarity	0.6579	NPC121121
Remote Similarity	0.6579	NPC61107

Drug Structure

NPD3729 OpenBabel08211703112D 27 26 0 0 0 0 0 0 0 0999 V2000 -7.7942 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -7.5000 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 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -8.5000 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 -7.7942 -8.5000 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -7.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -9.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 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 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -9.3660 0.0000 H 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001723
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10472693
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.26
ALogP	-1.3411
MLogP	3
XLogP	4.03
HDA	5
HBD	3
Rotatable Bonds	21
TPSA	94.83
RO5 Violation	1