NPASS drugs

Drug Information

Drug ID:	NPD6125
Drug Name:
Molecular Formula:	C24H44O6
Canonical SMILES:	CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC
Standard InCHI:	InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
Standard InCHIKey:	PJHKBYALYHRYSK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6125

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	387
0.1-0.2	4174
0.2-0.3	12755
0.3-0.4	6999
0.4-0.5	5203
0.5-0.6	1100
0.6-0.7	187
0.7-0.8	63
0.8-0.85	14
0.85-0.9	7
0.9-0.95	0
0.95-1	1

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	0.9565	NPC55678
High Similarity	0.8958	NPC287811
High Similarity	0.8889	NPC287231
High Similarity	0.8889	NPC47363
High Similarity	0.88	NPC320588
High Similarity	0.88	NPC23155
High Similarity	0.88	NPC469937
High Similarity	0.88	NPC53463
Intermediate Similarity	0.8444	NPC203531
Intermediate Similarity	0.8444	NPC236579
Intermediate Similarity	0.8222	NPC53541
Intermediate Similarity	0.8182	NPC80234
Intermediate Similarity	0.8163	NPC26253
Intermediate Similarity	0.8	NPC165533
Intermediate Similarity	0.8	NPC470363
Intermediate Similarity	0.8	NPC149299
Intermediate Similarity	0.8	NPC40597
Intermediate Similarity	0.8	NPC250028
Intermediate Similarity	0.8	NPC12156
Intermediate Similarity	0.8	NPC28598
Intermediate Similarity	0.8	NPC161097
Intermediate Similarity	0.8	NPC256163
Intermediate Similarity	0.7959	NPC106872
Intermediate Similarity	0.7917	NPC145045
Intermediate Similarity	0.7917	NPC52700
Intermediate Similarity	0.7917	NPC105329
Intermediate Similarity	0.7917	NPC63182
Intermediate Similarity	0.7872	NPC317128
Intermediate Similarity	0.7778	NPC219536
Intermediate Similarity	0.7778	NPC31551
Intermediate Similarity	0.7778	NPC223249
Intermediate Similarity	0.7755	NPC249754
Intermediate Similarity	0.7755	NPC324004
Intermediate Similarity	0.7755	NPC328497
Intermediate Similarity	0.7755	NPC326957
Intermediate Similarity	0.7708	NPC273545
Intermediate Similarity	0.766	NPC176500
Intermediate Similarity	0.7647	NPC90904
Intermediate Similarity	0.7586	NPC54925
Intermediate Similarity	0.7556	NPC54980
Intermediate Similarity	0.7556	NPC201622
Intermediate Similarity	0.7556	NPC305660
Intermediate Similarity	0.7556	NPC22903
Intermediate Similarity	0.7551	NPC12438
Intermediate Similarity	0.7551	NPC30195
Intermediate Similarity	0.7551	NPC308301
Intermediate Similarity	0.75	NPC154642
Intermediate Similarity	0.75	NPC80641
Intermediate Similarity	0.75	NPC80396
Intermediate Similarity	0.7391	NPC81263
Intermediate Similarity	0.7333	NPC128996
Intermediate Similarity	0.7333	NPC469926
Intermediate Similarity	0.7255	NPC131770
Intermediate Similarity	0.7255	NPC200618
Intermediate Similarity	0.717	NPC314084
Intermediate Similarity	0.717	NPC100096
Intermediate Similarity	0.7143	NPC74845
Intermediate Similarity	0.7115	NPC304162
Intermediate Similarity	0.7097	NPC469925
Intermediate Similarity	0.7097	NPC330426
Intermediate Similarity	0.7097	NPC206601
Intermediate Similarity	0.7097	NPC148192
Intermediate Similarity	0.7097	NPC475443
Intermediate Similarity	0.7097	NPC22101
Intermediate Similarity	0.7097	NPC473829
Intermediate Similarity	0.7097	NPC104537
Intermediate Similarity	0.7097	NPC127091
Intermediate Similarity	0.7097	NPC271921
Intermediate Similarity	0.7091	NPC289979
Intermediate Similarity	0.7083	NPC209970
Intermediate Similarity	0.7083	NPC149184
Intermediate Similarity	0.7083	NPC196924
Intermediate Similarity	0.7083	NPC307783
Intermediate Similarity	0.7083	NPC216630
Intermediate Similarity	0.7083	NPC171736
Intermediate Similarity	0.7069	NPC472019
Intermediate Similarity	0.7069	NPC472020
Intermediate Similarity	0.7069	NPC226602
Intermediate Similarity	0.7045	NPC286498
Intermediate Similarity	0.7045	NPC57499
Intermediate Similarity	0.7045	NPC154396
Intermediate Similarity	0.7037	NPC310746
Intermediate Similarity	0.7021	NPC94368
Intermediate Similarity	0.7	NPC325773
Intermediate Similarity	0.7	NPC469781
Remote Similarity	0.6984	NPC141481
Remote Similarity	0.6984	NPC48218
Remote Similarity	0.6984	NPC473559
Remote Similarity	0.6984	NPC320663
Remote Similarity	0.6984	NPC224700
Remote Similarity	0.6984	NPC324981
Remote Similarity	0.6949	NPC472021
Remote Similarity	0.6939	NPC67462
Remote Similarity	0.6889	NPC301398
Remote Similarity	0.6889	NPC156630
Remote Similarity	0.6889	NPC223374
Remote Similarity	0.6889	NPC196442
Remote Similarity	0.6889	NPC86545
Remote Similarity	0.6885	NPC314103
Remote Similarity	0.6875	NPC285003
Remote Similarity	0.6875	NPC241265
Remote Similarity	0.6875	NPC473772
Remote Similarity	0.6818	NPC322892
Remote Similarity	0.6818	NPC286695
Remote Similarity	0.6792	NPC250919
Remote Similarity	0.678	NPC17935
Remote Similarity	0.6774	NPC326651
Remote Similarity	0.6774	NPC325117
Remote Similarity	0.6774	NPC322319
Remote Similarity	0.6769	NPC126366
Remote Similarity	0.6769	NPC321873
Remote Similarity	0.6769	NPC169976
Remote Similarity	0.6769	NPC470268
Remote Similarity	0.6769	NPC476660
Remote Similarity	0.6769	NPC33267
Remote Similarity	0.6769	NPC170963
Remote Similarity	0.6769	NPC114640
Remote Similarity	0.6769	NPC324165
Remote Similarity	0.6721	NPC235788
Remote Similarity	0.6719	NPC97736
Remote Similarity	0.6719	NPC50228
Remote Similarity	0.6719	NPC82315
Remote Similarity	0.6667	NPC301696
Remote Similarity	0.6667	NPC305182
Remote Similarity	0.6667	NPC315525
Remote Similarity	0.6667	NPC28779
Remote Similarity	0.6667	NPC214610
Remote Similarity	0.6667	NPC294085
Remote Similarity	0.6667	NPC10316
Remote Similarity	0.6667	NPC183424
Remote Similarity	0.6667	NPC223677
Remote Similarity	0.6667	NPC128061
Remote Similarity	0.6667	NPC14227
Remote Similarity	0.6667	NPC200845
Remote Similarity	0.6667	NPC184550
Remote Similarity	0.6667	NPC279026
Remote Similarity	0.6667	NPC154186
Remote Similarity	0.6667	NPC135043
Remote Similarity	0.6667	NPC261080
Remote Similarity	0.6667	NPC201844
Remote Similarity	0.6667	NPC301585
Remote Similarity	0.6667	NPC8219
Remote Similarity	0.6667	NPC185419
Remote Similarity	0.6667	NPC113928
Remote Similarity	0.6667	NPC54460
Remote Similarity	0.6667	NPC118968
Remote Similarity	0.6615	NPC211428
Remote Similarity	0.66	NPC325102
Remote Similarity	0.6596	NPC14608
Remote Similarity	0.6591	NPC40965
Remote Similarity	0.6591	NPC12904
Remote Similarity	0.6591	NPC281883
Remote Similarity	0.6567	NPC291228
Remote Similarity	0.6567	NPC163812
Remote Similarity	0.6567	NPC308096
Remote Similarity	0.6567	NPC206823
Remote Similarity	0.6562	NPC286842
Remote Similarity	0.6538	NPC282440
Remote Similarity	0.6522	NPC289344
Remote Similarity	0.6522	NPC155872
Remote Similarity	0.6515	NPC42526
Remote Similarity	0.6508	NPC306805
Remote Similarity	0.6508	NPC476330
Remote Similarity	0.6508	NPC12040
Remote Similarity	0.6508	NPC215987
Remote Similarity	0.6508	NPC76881
Remote Similarity	0.6471	NPC474321
Remote Similarity	0.6471	NPC19305
Remote Similarity	0.6471	NPC255837
Remote Similarity	0.6458	NPC268826
Remote Similarity	0.6452	NPC474552
Remote Similarity	0.6415	NPC21844
Remote Similarity	0.6393	NPC45097
Remote Similarity	0.6393	NPC81896
Remote Similarity	0.6393	NPC321919
Remote Similarity	0.6393	NPC229252
Remote Similarity	0.6393	NPC143857
Remote Similarity	0.6383	NPC155263
Remote Similarity	0.6383	NPC134782
Remote Similarity	0.6383	NPC321699
Remote Similarity	0.6377	NPC228411
Remote Similarity	0.6349	NPC328089
Remote Similarity	0.6349	NPC68343
Remote Similarity	0.6324	NPC473775
Remote Similarity	0.6324	NPC51249
Remote Similarity	0.6324	NPC473699
Remote Similarity	0.6324	NPC475232
Remote Similarity	0.6324	NPC225748
Remote Similarity	0.6324	NPC474100
Remote Similarity	0.6324	NPC39266
Remote Similarity	0.6324	NPC475260
Remote Similarity	0.6324	NPC169085
Remote Similarity	0.6324	NPC9763
Remote Similarity	0.6316	NPC71761
Remote Similarity	0.6316	NPC309606
Remote Similarity	0.6316	NPC39633
Remote Similarity	0.6316	NPC139545
Remote Similarity	0.6296	NPC324793
Remote Similarity	0.6296	NPC477878
Remote Similarity	0.6296	NPC216130

Drug Structure

NPD6125 OpenBabel08211708302D 30 29 0 0 0 0 0 0 0 0999 V2000 3.4641 6.0000 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 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 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 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 4.5000 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 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 -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 -0.0000 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 3.0000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 0.8660 -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 -1.0000 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 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005408
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	69286
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.31
ALogP	-3.4982
MLogP	3.44
XLogP	7.927
HDA	6
HBD	0
Rotatable Bonds	26
TPSA	78.9
RO5 Violation	2