NPASS drugs

Drug Information

Drug ID:	NPD6398
Drug Name:
Molecular Formula:	C25H36O4
Canonical SMILES:	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C(=O)O)(C)C)(C)C
Standard InCHI:	InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
Standard InCHIKey:	YCHYFHOSGQABSW-RTBURBONSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6398

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	244
0.1-0.2	1096
0.2-0.3	1881
0.3-0.4	4074
0.4-0.5	7730
0.5-0.6	4350
0.6-0.7	4875
0.7-0.8	6352
0.8-0.85	274
0.85-0.9	14
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	0.8844	NPC150928
High Similarity	0.8792	NPC472799
High Similarity	0.8684	NPC239118
High Similarity	0.8675	NPC4547
High Similarity	0.8671	NPC155552
High Similarity	0.8657	NPC96940
High Similarity	0.8618	NPC158542
High Similarity	0.8562	NPC4950
High Similarity	0.8562	NPC71739
High Similarity	0.8562	NPC474373
High Similarity	0.8531	NPC307883
High Similarity	0.8523	NPC146014
High Similarity	0.8514	NPC142863
High Similarity	0.8503	NPC471608
Intermediate Similarity	0.8477	NPC217447
Intermediate Similarity	0.8471	NPC125465
Intermediate Similarity	0.8467	NPC158866
Intermediate Similarity	0.8462	NPC309452
Intermediate Similarity	0.8456	NPC37139
Intermediate Similarity	0.8456	NPC146388
Intermediate Similarity	0.8442	NPC218818
Intermediate Similarity	0.844	NPC83535
Intermediate Similarity	0.8435	NPC295696
Intermediate Similarity	0.8417	NPC472796
Intermediate Similarity	0.8417	NPC472795
Intermediate Similarity	0.8403	NPC73078
Intermediate Similarity	0.8403	NPC319870
Intermediate Similarity	0.8403	NPC148738
Intermediate Similarity	0.8403	NPC327612
Intermediate Similarity	0.84	NPC70764
Intermediate Similarity	0.8397	NPC473022
Intermediate Similarity	0.838	NPC27394
Intermediate Similarity	0.8378	NPC470673
Intermediate Similarity	0.8378	NPC470674
Intermediate Similarity	0.8378	NPC117716
Intermediate Similarity	0.8367	NPC251372
Intermediate Similarity	0.8367	NPC1534
Intermediate Similarity	0.8356	NPC477272
Intermediate Similarity	0.8356	NPC20631
Intermediate Similarity	0.8356	NPC93640
Intermediate Similarity	0.8345	NPC38604
Intermediate Similarity	0.8345	NPC211179
Intermediate Similarity	0.8345	NPC79372
Intermediate Similarity	0.8333	NPC105415
Intermediate Similarity	0.8333	NPC228012
Intermediate Similarity	0.8322	NPC61499
Intermediate Similarity	0.8322	NPC196114
Intermediate Similarity	0.8298	NPC66430
Intermediate Similarity	0.8298	NPC37009
Intermediate Similarity	0.8289	NPC305965
Intermediate Similarity	0.8289	NPC149085
Intermediate Similarity	0.8289	NPC39819
Intermediate Similarity	0.8288	NPC183642
Intermediate Similarity	0.8288	NPC310370
Intermediate Similarity	0.8288	NPC170812
Intermediate Similarity	0.8286	NPC474289
Intermediate Similarity	0.8286	NPC96719
Intermediate Similarity	0.8286	NPC222108
Intermediate Similarity	0.8278	NPC291049
Intermediate Similarity	0.8278	NPC233267
Intermediate Similarity	0.8276	NPC221046
Intermediate Similarity	0.8264	NPC317045
Intermediate Similarity	0.8264	NPC246177
Intermediate Similarity	0.8264	NPC266245
Intermediate Similarity	0.8258	NPC272196
Intermediate Similarity	0.8255	NPC29577
Intermediate Similarity	0.8255	NPC206212
Intermediate Similarity	0.8255	NPC475896
Intermediate Similarity	0.8255	NPC71184
Intermediate Similarity	0.8252	NPC131950
Intermediate Similarity	0.8247	NPC237560
Intermediate Similarity	0.8224	NPC475717
Intermediate Similarity	0.8219	NPC474487
Intermediate Similarity	0.8219	NPC71903
Intermediate Similarity	0.8219	NPC474504
Intermediate Similarity	0.8219	NPC470672
Intermediate Similarity	0.8219	NPC470671
Intermediate Similarity	0.8207	NPC471069
Intermediate Similarity	0.8207	NPC131198
Intermediate Similarity	0.8207	NPC471068
Intermediate Similarity	0.82	NPC237208
Intermediate Similarity	0.82	NPC477955
Intermediate Similarity	0.82	NPC470676
Intermediate Similarity	0.82	NPC473135
Intermediate Similarity	0.82	NPC469758
Intermediate Similarity	0.82	NPC473132
Intermediate Similarity	0.8188	NPC140521
Intermediate Similarity	0.8188	NPC43716
Intermediate Similarity	0.8188	NPC475719
Intermediate Similarity	0.8188	NPC292256
Intermediate Similarity	0.8188	NPC471600
Intermediate Similarity	0.8188	NPC260152
Intermediate Similarity	0.8188	NPC78446
Intermediate Similarity	0.8188	NPC473813
Intermediate Similarity	0.8188	NPC474237
Intermediate Similarity	0.8188	NPC101255
Intermediate Similarity	0.8188	NPC473812
Intermediate Similarity	0.8182	NPC477669
Intermediate Similarity	0.8176	NPC24075
Intermediate Similarity	0.817	NPC476452
Intermediate Similarity	0.817	NPC478148
Intermediate Similarity	0.817	NPC133856
Intermediate Similarity	0.8169	NPC258073
Intermediate Similarity	0.8169	NPC472590
Intermediate Similarity	0.8165	NPC475106
Intermediate Similarity	0.8165	NPC477528
Intermediate Similarity	0.8165	NPC140346
Intermediate Similarity	0.8163	NPC138149
Intermediate Similarity	0.8163	NPC472523
Intermediate Similarity	0.8162	NPC218753
Intermediate Similarity	0.8158	NPC103116
Intermediate Similarity	0.8156	NPC16577
Intermediate Similarity	0.8156	NPC472797
Intermediate Similarity	0.8153	NPC472618
Intermediate Similarity	0.8151	NPC265335
Intermediate Similarity	0.8151	NPC471071
Intermediate Similarity	0.8151	NPC471072
Intermediate Similarity	0.8151	NPC471070
Intermediate Similarity	0.8146	NPC66991
Intermediate Similarity	0.8146	NPC125801
Intermediate Similarity	0.8146	NPC150215
Intermediate Similarity	0.8143	NPC243688
Intermediate Similarity	0.8143	NPC142087
Intermediate Similarity	0.8143	NPC95034
Intermediate Similarity	0.8141	NPC476930
Intermediate Similarity	0.8138	NPC472800
Intermediate Similarity	0.8137	NPC472619
Intermediate Similarity	0.8133	NPC32470
Intermediate Similarity	0.8133	NPC131766
Intermediate Similarity	0.8133	NPC134621
Intermediate Similarity	0.8133	NPC472446
Intermediate Similarity	0.8133	NPC469764
Intermediate Similarity	0.8133	NPC472447
Intermediate Similarity	0.8129	NPC249836
Intermediate Similarity	0.8125	NPC472621
Intermediate Similarity	0.8121	NPC316691
Intermediate Similarity	0.8121	NPC3732
Intermediate Similarity	0.8121	NPC144499
Intermediate Similarity	0.8121	NPC474599
Intermediate Similarity	0.8121	NPC36732
Intermediate Similarity	0.8117	NPC273483
Intermediate Similarity	0.8117	NPC142527
Intermediate Similarity	0.8117	NPC281272
Intermediate Similarity	0.8117	NPC87708
Intermediate Similarity	0.8112	NPC472798
Intermediate Similarity	0.8112	NPC469611
Intermediate Similarity	0.8105	NPC180351
Intermediate Similarity	0.8105	NPC309979
Intermediate Similarity	0.8105	NPC140133
Intermediate Similarity	0.8105	NPC307780
Intermediate Similarity	0.8099	NPC196621
Intermediate Similarity	0.8099	NPC146615
Intermediate Similarity	0.8099	NPC32463
Intermediate Similarity	0.8095	NPC475012
Intermediate Similarity	0.8089	NPC472617
Intermediate Similarity	0.8089	NPC226287
Intermediate Similarity	0.8085	NPC157212
Intermediate Similarity	0.8085	NPC185066
Intermediate Similarity	0.8082	NPC306365
Intermediate Similarity	0.8082	NPC476171
Intermediate Similarity	0.8079	NPC154217
Intermediate Similarity	0.8079	NPC225173
Intermediate Similarity	0.8079	NPC30720
Intermediate Similarity	0.8079	NPC181388
Intermediate Similarity	0.8079	NPC286038
Intermediate Similarity	0.8079	NPC267509
Intermediate Similarity	0.8079	NPC163846
Intermediate Similarity	0.8077	NPC146211
Intermediate Similarity	0.8077	NPC477674
Intermediate Similarity	0.8077	NPC472050
Intermediate Similarity	0.8075	NPC472622
Intermediate Similarity	0.8067	NPC18585
Intermediate Similarity	0.8067	NPC86069
Intermediate Similarity	0.8067	NPC66404
Intermediate Similarity	0.8067	NPC106985
Intermediate Similarity	0.8067	NPC95123
Intermediate Similarity	0.8067	NPC11700
Intermediate Similarity	0.8067	NPC166138
Intermediate Similarity	0.8065	NPC210942
Intermediate Similarity	0.8065	NPC477691
Intermediate Similarity	0.8065	NPC169990
Intermediate Similarity	0.8063	NPC314653
Intermediate Similarity	0.8063	NPC316262
Intermediate Similarity	0.8056	NPC472591
Intermediate Similarity	0.8056	NPC469610
Intermediate Similarity	0.8056	NPC55147
Intermediate Similarity	0.8056	NPC54503
Intermediate Similarity	0.8054	NPC229916
Intermediate Similarity	0.8054	NPC105648
Intermediate Similarity	0.8052	NPC477673
Intermediate Similarity	0.8052	NPC232645
Intermediate Similarity	0.8052	NPC474417
Intermediate Similarity	0.8052	NPC477672
Intermediate Similarity	0.8052	NPC149526
Intermediate Similarity	0.8052	NPC48671
Intermediate Similarity	0.8052	NPC470675
Intermediate Similarity	0.8052	NPC473131
Intermediate Similarity	0.8052	NPC72958
Intermediate Similarity	0.8049	NPC294149
Intermediate Similarity	0.8042	NPC8899

Drug Structure

NPD6398 OpenBabel08211709092D 31 33 0 0 1 0 0 0 0 0999 V2000 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 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 3.4641 -0.0000 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 -1.7321 -4.0000 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 -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 -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 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 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 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 -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 0.5000 0.0000 C 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 4.3301 -2.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 13 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 11 1 6 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000849; DIB008371
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3083542
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.26
ALogP	-0.0688
MLogP	3.77
XLogP	7.006
HDA	2
HBD	2
Rotatable Bonds	14
TPSA	66.76
RO5 Violation	1