NPASS drugs

Drug Information

Drug ID:	NPD6832
Drug Name:	TU-2100
Molecular Formula:	C27H32O8
Canonical SMILES:	CCOC(=O)c1ccccc1OC(=O)CCCCCCCC(=O)Oc1ccccc1C(=O)OCC
Standard InCHI:	InChI=1S/C27H32O8/c1-3-32-26(30)20-14-10-12-16-22(20)34-24(28)18-8-6-5-7-9-19-25(29)35-23-17-13-11-15-21(23)27(31)33-4-2/h10-17H,3-9,18-19H2,1-2H3
Standard InCHIKey:	LIBAUACOIKWWKP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6832

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	227
0.1-0.2	1128
0.2-0.3	2371
0.3-0.4	5952
0.4-0.5	7480
0.5-0.6	2796
0.6-0.7	6001
0.7-0.8	4659
0.8-0.85	255
0.85-0.9	17
0.9-0.95	4
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	0.9256	NPC230951
High Similarity	0.9134	NPC238309
High Similarity	0.9008	NPC45104
High Similarity	0.9008	NPC217423
High Similarity	0.8976	NPC264428
High Similarity	0.8968	NPC4164
High Similarity	0.888	NPC311219
High Similarity	0.8843	NPC188907
High Similarity	0.8722	NPC66705
High Similarity	0.871	NPC54243
High Similarity	0.8676	NPC136095
High Similarity	0.8651	NPC314329
High Similarity	0.8629	NPC32298
High Similarity	0.8594	NPC470163
High Similarity	0.8594	NPC470162
High Similarity	0.8582	NPC125269
High Similarity	0.856	NPC35744
High Similarity	0.8538	NPC41721
High Similarity	0.8529	NPC103001
High Similarity	0.8529	NPC253616
High Similarity	0.8527	NPC2771
Intermediate Similarity	0.8492	NPC31314
Intermediate Similarity	0.8492	NPC233282
Intermediate Similarity	0.8492	NPC474874
Intermediate Similarity	0.8485	NPC228184
Intermediate Similarity	0.8485	NPC12694
Intermediate Similarity	0.8478	NPC474037
Intermediate Similarity	0.8473	NPC475017
Intermediate Similarity	0.8456	NPC254741
Intermediate Similarity	0.8456	NPC268081
Intermediate Similarity	0.845	NPC56332
Intermediate Similarity	0.845	NPC89630
Intermediate Similarity	0.845	NPC193805
Intermediate Similarity	0.8433	NPC101294
Intermediate Similarity	0.8433	NPC287533
Intermediate Similarity	0.8433	NPC473655
Intermediate Similarity	0.8421	NPC15083
Intermediate Similarity	0.8417	NPC24075
Intermediate Similarity	0.8413	NPC201284
Intermediate Similarity	0.8413	NPC264976
Intermediate Similarity	0.8413	NPC90522
Intermediate Similarity	0.8413	NPC328459
Intermediate Similarity	0.8409	NPC211120
Intermediate Similarity	0.8397	NPC298884
Intermediate Similarity	0.8397	NPC293387
Intermediate Similarity	0.8394	NPC188879
Intermediate Similarity	0.8382	NPC99854
Intermediate Similarity	0.8374	NPC279916
Intermediate Similarity	0.8374	NPC53953
Intermediate Similarity	0.8358	NPC278556
Intermediate Similarity	0.8358	NPC470160
Intermediate Similarity	0.8358	NPC284424
Intermediate Similarity	0.8346	NPC183348
Intermediate Similarity	0.8346	NPC470092
Intermediate Similarity	0.8346	NPC193193
Intermediate Similarity	0.8346	NPC72977
Intermediate Similarity	0.8346	NPC282230
Intermediate Similarity	0.8333	NPC293424
Intermediate Similarity	0.8333	NPC125887
Intermediate Similarity	0.8333	NPC36414
Intermediate Similarity	0.8333	NPC124269
Intermediate Similarity	0.8333	NPC94637
Intermediate Similarity	0.8321	NPC240593
Intermediate Similarity	0.8321	NPC472516
Intermediate Similarity	0.8308	NPC107846
Intermediate Similarity	0.8284	NPC196979
Intermediate Similarity	0.8284	NPC470977
Intermediate Similarity	0.8284	NPC470976
Intermediate Similarity	0.8273	NPC472515
Intermediate Similarity	0.8273	NPC11566
Intermediate Similarity	0.8273	NPC473209
Intermediate Similarity	0.8271	NPC170546
Intermediate Similarity	0.8271	NPC66246
Intermediate Similarity	0.8271	NPC473019
Intermediate Similarity	0.8261	NPC259685
Intermediate Similarity	0.8235	NPC292998
Intermediate Similarity	0.8235	NPC223354
Intermediate Similarity	0.8231	NPC93730
Intermediate Similarity	0.8214	NPC470856
Intermediate Similarity	0.8209	NPC473271
Intermediate Similarity	0.8209	NPC2989
Intermediate Similarity	0.8201	NPC99333
Intermediate Similarity	0.8201	NPC188947
Intermediate Similarity	0.8201	NPC280284
Intermediate Similarity	0.8197	NPC149545
Intermediate Similarity	0.8195	NPC473907
Intermediate Similarity	0.8195	NPC2596
Intermediate Similarity	0.8188	NPC61546
Intermediate Similarity	0.8188	NPC72452
Intermediate Similarity	0.8188	NPC161196
Intermediate Similarity	0.8182	NPC237208
Intermediate Similarity	0.8182	NPC153758
Intermediate Similarity	0.8182	NPC474264
Intermediate Similarity	0.8175	NPC33717
Intermediate Similarity	0.8175	NPC128825
Intermediate Similarity	0.8175	NPC470860
Intermediate Similarity	0.8169	NPC66404
Intermediate Similarity	0.8169	NPC95123
Intermediate Similarity	0.8168	NPC6888
Intermediate Similarity	0.8162	NPC182428
Intermediate Similarity	0.8148	NPC301717
Intermediate Similarity	0.8148	NPC137264
Intermediate Similarity	0.8138	NPC164299
Intermediate Similarity	0.8138	NPC474648
Intermediate Similarity	0.8134	NPC473894
Intermediate Similarity	0.8134	NPC187907
Intermediate Similarity	0.8129	NPC290291
Intermediate Similarity	0.8129	NPC275055
Intermediate Similarity	0.8129	NPC307883
Intermediate Similarity	0.8129	NPC38153
Intermediate Similarity	0.8129	NPC332594
Intermediate Similarity	0.8129	NPC250266
Intermediate Similarity	0.8129	NPC266597
Intermediate Similarity	0.8125	NPC98748
Intermediate Similarity	0.8125	NPC282335
Intermediate Similarity	0.8125	NPC218300
Intermediate Similarity	0.812	NPC71525
Intermediate Similarity	0.812	NPC49852
Intermediate Similarity	0.812	NPC37512
Intermediate Similarity	0.812	NPC475496
Intermediate Similarity	0.812	NPC161322
Intermediate Similarity	0.8116	NPC223616
Intermediate Similarity	0.8112	NPC236766
Intermediate Similarity	0.8112	NPC29577
Intermediate Similarity	0.8112	NPC134621
Intermediate Similarity	0.8112	NPC469935
Intermediate Similarity	0.8112	NPC469953
Intermediate Similarity	0.8112	NPC178627
Intermediate Similarity	0.8112	NPC197252
Intermediate Similarity	0.811	NPC469954
Intermediate Similarity	0.8106	NPC88403
Intermediate Similarity	0.8106	NPC65041
Intermediate Similarity	0.8106	NPC224657
Intermediate Similarity	0.8102	NPC472365
Intermediate Similarity	0.8102	NPC242294
Intermediate Similarity	0.8102	NPC263670
Intermediate Similarity	0.8102	NPC56031
Intermediate Similarity	0.8102	NPC337373
Intermediate Similarity	0.8102	NPC192304
Intermediate Similarity	0.8102	NPC312318
Intermediate Similarity	0.8102	NPC139813
Intermediate Similarity	0.8102	NPC188646
Intermediate Similarity	0.8102	NPC175098
Intermediate Similarity	0.8099	NPC147145
Intermediate Similarity	0.8099	NPC36181
Intermediate Similarity	0.8095	NPC51345
Intermediate Similarity	0.8092	NPC472888
Intermediate Similarity	0.8088	NPC474340
Intermediate Similarity	0.8088	NPC262359
Intermediate Similarity	0.8088	NPC175159
Intermediate Similarity	0.8088	NPC186097
Intermediate Similarity	0.8088	NPC475008
Intermediate Similarity	0.8088	NPC475009
Intermediate Similarity	0.8085	NPC171094
Intermediate Similarity	0.8085	NPC129853
Intermediate Similarity	0.8085	NPC188243
Intermediate Similarity	0.8085	NPC31081
Intermediate Similarity	0.8085	NPC6407
Intermediate Similarity	0.8085	NPC76445
Intermediate Similarity	0.8085	NPC284550
Intermediate Similarity	0.8085	NPC245219
Intermediate Similarity	0.8085	NPC110228
Intermediate Similarity	0.8085	NPC472409
Intermediate Similarity	0.8082	NPC60413
Intermediate Similarity	0.8082	NPC191104
Intermediate Similarity	0.8074	NPC39753
Intermediate Similarity	0.8074	NPC115998
Intermediate Similarity	0.8071	NPC17848
Intermediate Similarity	0.8071	NPC276905
Intermediate Similarity	0.8069	NPC183236
Intermediate Similarity	0.8065	NPC233238
Intermediate Similarity	0.8058	NPC473887
Intermediate Similarity	0.8058	NPC234133
Intermediate Similarity	0.8058	NPC13408
Intermediate Similarity	0.8058	NPC29353
Intermediate Similarity	0.8058	NPC124784
Intermediate Similarity	0.8058	NPC471069
Intermediate Similarity	0.8058	NPC471068
Intermediate Similarity	0.8058	NPC47815
Intermediate Similarity	0.8058	NPC471542
Intermediate Similarity	0.8058	NPC231772
Intermediate Similarity	0.8058	NPC127447
Intermediate Similarity	0.8058	NPC194281
Intermediate Similarity	0.8056	NPC154217
Intermediate Similarity	0.8056	NPC308799
Intermediate Similarity	0.8056	NPC181388
Intermediate Similarity	0.8056	NPC473927
Intermediate Similarity	0.8056	NPC470322
Intermediate Similarity	0.8054	NPC474983
Intermediate Similarity	0.8047	NPC171023
Intermediate Similarity	0.8043	NPC298900
Intermediate Similarity	0.8043	NPC286336
Intermediate Similarity	0.8042	NPC257097
Intermediate Similarity	0.8042	NPC470932
Intermediate Similarity	0.8042	NPC150408
Intermediate Similarity	0.8042	NPC470296
Intermediate Similarity	0.8042	NPC185276
Intermediate Similarity	0.8042	NPC293201
Intermediate Similarity	0.8042	NPC149026
Intermediate Similarity	0.8042	NPC87609

Drug Structure

NPD6832 OpenBabel08211710072D 35 36 0 0 0 0 0 0 0 0999 V2000 -6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -2.5981 1.5000 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 1.7321 -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 1.7321 -0.0000 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 0.8660 -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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -0.0000 -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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -5.1962 -3.0000 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 -4.3301 0.5000 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 -5.1962 -4.0000 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 -6.0622 -2.5000 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 -5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 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 32 1 0 0 0 0 4 33 1 0 0 0 0 5 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 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 28 2 0 0 0 0 24 34 1 0 0 0 0 25 29 2 0 0 0 0 25 35 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	484.21
ALogP	-1.0294
MLogP	3.55
XLogP	7.957
HDA	6
HBD	0
Rotatable Bonds	20
TPSA	105.2
RO5 Violation	2