NPASS drugs

Drug Information

Drug ID:	NPD7341
Drug Name:	EPI-A0001
Molecular Formula:	C29H50O3
Canonical SMILES:	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C
Standard InCHI:	InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Standard InCHIKey:	LTVDFSLWFKLJDQ-IEOSBIPESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7341

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	83
0.1-0.2	964
0.2-0.3	5131
0.3-0.4	11366
0.4-0.5	6441
0.5-0.6	4826
0.6-0.7	1890
0.7-0.8	186
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
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	1.0	NPC61473
High Similarity	0.9375	NPC469914
Intermediate Similarity	0.8	NPC144627
Intermediate Similarity	0.7941	NPC278895
Intermediate Similarity	0.7879	NPC477707
Intermediate Similarity	0.7838	NPC275494
Intermediate Similarity	0.7838	NPC471409
Intermediate Similarity	0.7778	NPC470299
Intermediate Similarity	0.7746	NPC469737
Intermediate Similarity	0.7681	NPC476626
Intermediate Similarity	0.7647	NPC474329
Intermediate Similarity	0.7647	NPC474304
Intermediate Similarity	0.7639	NPC300940
Intermediate Similarity	0.7639	NPC247586
Intermediate Similarity	0.7606	NPC280256
Intermediate Similarity	0.76	NPC476808
Intermediate Similarity	0.7571	NPC477452
Intermediate Similarity	0.7568	NPC92080
Intermediate Similarity	0.7568	NPC124289
Intermediate Similarity	0.7568	NPC239758
Intermediate Similarity	0.7568	NPC25908
Intermediate Similarity	0.7568	NPC141346
Intermediate Similarity	0.7568	NPC186554
Intermediate Similarity	0.7568	NPC473437
Intermediate Similarity	0.7568	NPC115719
Intermediate Similarity	0.7568	NPC472305
Intermediate Similarity	0.7568	NPC142759
Intermediate Similarity	0.7568	NPC76966
Intermediate Similarity	0.7536	NPC197089
Intermediate Similarity	0.7532	NPC44963
Intermediate Similarity	0.7532	NPC472684
Intermediate Similarity	0.75	NPC84790
Intermediate Similarity	0.75	NPC7029
Intermediate Similarity	0.7468	NPC251170
Intermediate Similarity	0.7468	NPC476412
Intermediate Similarity	0.7467	NPC34110
Intermediate Similarity	0.7467	NPC266193
Intermediate Similarity	0.7467	NPC165711
Intermediate Similarity	0.7467	NPC257666
Intermediate Similarity	0.7432	NPC114236
Intermediate Similarity	0.7432	NPC474011
Intermediate Similarity	0.7432	NPC175079
Intermediate Similarity	0.7432	NPC251435
Intermediate Similarity	0.7403	NPC279667
Intermediate Similarity	0.7403	NPC476809
Intermediate Similarity	0.7403	NPC18955
Intermediate Similarity	0.7403	NPC74445
Intermediate Similarity	0.7403	NPC2482
Intermediate Similarity	0.7403	NPC287817
Intermediate Similarity	0.7368	NPC30321
Intermediate Similarity	0.7368	NPC74410
Intermediate Similarity	0.7368	NPC207772
Intermediate Similarity	0.7368	NPC62336
Intermediate Similarity	0.7361	NPC173321
Intermediate Similarity	0.7353	NPC143168
Intermediate Similarity	0.7353	NPC477830
Intermediate Similarity	0.7353	NPC53109
Intermediate Similarity	0.7342	NPC64600
Intermediate Similarity	0.7342	NPC66764
Intermediate Similarity	0.7342	NPC110150
Intermediate Similarity	0.7333	NPC470525
Intermediate Similarity	0.7333	NPC180886
Intermediate Similarity	0.7333	NPC151622
Intermediate Similarity	0.7333	NPC7629
Intermediate Similarity	0.7333	NPC469646
Intermediate Similarity	0.7333	NPC263582
Intermediate Similarity	0.7324	NPC476614
Intermediate Similarity	0.7317	NPC269677
Intermediate Similarity	0.7313	NPC40206
Intermediate Similarity	0.7308	NPC477372
Intermediate Similarity	0.7308	NPC473217
Intermediate Similarity	0.7308	NPC189237
Intermediate Similarity	0.7308	NPC278459
Intermediate Similarity	0.7308	NPC478262
Intermediate Similarity	0.7308	NPC119229
Intermediate Similarity	0.7308	NPC471898
Intermediate Similarity	0.7297	NPC7382
Intermediate Similarity	0.7273	NPC32758
Intermediate Similarity	0.7273	NPC469617
Intermediate Similarity	0.7273	NPC192329
Intermediate Similarity	0.7273	NPC301769
Intermediate Similarity	0.7246	NPC234767
Intermediate Similarity	0.7237	NPC471061
Intermediate Similarity	0.7237	NPC97377
Intermediate Similarity	0.7237	NPC197659
Intermediate Similarity	0.7229	NPC472973
Intermediate Similarity	0.7222	NPC67608
Intermediate Similarity	0.7222	NPC10758
Intermediate Similarity	0.7222	NPC250928
Intermediate Similarity	0.7215	NPC302661
Intermediate Similarity	0.7215	NPC477269
Intermediate Similarity	0.7215	NPC238991
Intermediate Similarity	0.7215	NPC477271
Intermediate Similarity	0.7215	NPC469325
Intermediate Similarity	0.7215	NPC477270
Intermediate Similarity	0.7215	NPC193347
Intermediate Similarity	0.7215	NPC129080
Intermediate Similarity	0.72	NPC89374
Intermediate Similarity	0.7195	NPC476409
Intermediate Similarity	0.7195	NPC471792
Intermediate Similarity	0.7183	NPC263161
Intermediate Similarity	0.7179	NPC26139
Intermediate Similarity	0.7179	NPC103634
Intermediate Similarity	0.7179	NPC108955
Intermediate Similarity	0.7179	NPC469637
Intermediate Similarity	0.716	NPC469948
Intermediate Similarity	0.716	NPC473038
Intermediate Similarity	0.7143	NPC179028
Intermediate Similarity	0.7143	NPC80088
Intermediate Similarity	0.7143	NPC231739
Intermediate Similarity	0.7143	NPC478247
Intermediate Similarity	0.7143	NPC19443
Intermediate Similarity	0.7143	NPC475994
Intermediate Similarity	0.7143	NPC189485
Intermediate Similarity	0.7143	NPC253561
Intermediate Similarity	0.7143	NPC178852
Intermediate Similarity	0.7143	NPC478246
Intermediate Similarity	0.7143	NPC321514
Intermediate Similarity	0.7125	NPC476082
Intermediate Similarity	0.7125	NPC278648
Intermediate Similarity	0.7125	NPC258985
Intermediate Similarity	0.7125	NPC102197
Intermediate Similarity	0.7125	NPC53733
Intermediate Similarity	0.7108	NPC131470
Intermediate Similarity	0.7108	NPC143767
Intermediate Similarity	0.7108	NPC475001
Intermediate Similarity	0.7108	NPC185059
Intermediate Similarity	0.7108	NPC143025
Intermediate Similarity	0.7105	NPC271070
Intermediate Similarity	0.7105	NPC182848
Intermediate Similarity	0.7089	NPC171665
Intermediate Similarity	0.7089	NPC226068
Intermediate Similarity	0.7089	NPC121984
Intermediate Similarity	0.7089	NPC136150
Intermediate Similarity	0.7089	NPC55869
Intermediate Similarity	0.7089	NPC275766
Intermediate Similarity	0.7089	NPC225515
Intermediate Similarity	0.7083	NPC146376
Intermediate Similarity	0.7083	NPC125578
Intermediate Similarity	0.7083	NPC263382
Intermediate Similarity	0.7073	NPC475181
Intermediate Similarity	0.7073	NPC229717
Intermediate Similarity	0.7059	NPC248913
Intermediate Similarity	0.7059	NPC472975
Intermediate Similarity	0.7059	NPC472978
Intermediate Similarity	0.7051	NPC215843
Intermediate Similarity	0.7051	NPC66677
Intermediate Similarity	0.7051	NPC622
Intermediate Similarity	0.7051	NPC254996
Intermediate Similarity	0.7051	NPC308038
Intermediate Similarity	0.7051	NPC308545
Intermediate Similarity	0.7051	NPC471890
Intermediate Similarity	0.7051	NPC477371
Intermediate Similarity	0.7051	NPC84185
Intermediate Similarity	0.7051	NPC231431
Intermediate Similarity	0.7051	NPC276647
Intermediate Similarity	0.7051	NPC82488
Intermediate Similarity	0.7051	NPC268502
Intermediate Similarity	0.7051	NPC281138
Intermediate Similarity	0.7051	NPC229204
Intermediate Similarity	0.7042	NPC166791
Intermediate Similarity	0.7042	NPC103734
Intermediate Similarity	0.7042	NPC322035
Intermediate Similarity	0.7042	NPC137163
Intermediate Similarity	0.7042	NPC100719
Intermediate Similarity	0.7037	NPC144258
Intermediate Similarity	0.7037	NPC40687
Intermediate Similarity	0.7037	NPC96095
Intermediate Similarity	0.7037	NPC473246
Intermediate Similarity	0.7037	NPC9868
Intermediate Similarity	0.7037	NPC85774
Intermediate Similarity	0.7037	NPC214043
Intermediate Similarity	0.7031	NPC474141
Intermediate Similarity	0.7027	NPC288667
Intermediate Similarity	0.7027	NPC29328
Intermediate Similarity	0.7027	NPC160817
Intermediate Similarity	0.7024	NPC275740
Intermediate Similarity	0.7024	NPC123912
Intermediate Similarity	0.7024	NPC86319
Intermediate Similarity	0.7013	NPC472014
Intermediate Similarity	0.7013	NPC325946
Intermediate Similarity	0.7013	NPC276769
Intermediate Similarity	0.7013	NPC266124
Intermediate Similarity	0.7	NPC103486
Intermediate Similarity	0.7	NPC20262
Intermediate Similarity	0.7	NPC320514
Intermediate Similarity	0.7	NPC256750
Intermediate Similarity	0.7	NPC150162
Intermediate Similarity	0.7	NPC133844
Remote Similarity	0.6988	NPC197333
Remote Similarity	0.6988	NPC99909
Remote Similarity	0.6988	NPC136948
Remote Similarity	0.6986	NPC261398
Remote Similarity	0.6986	NPC477448
Remote Similarity	0.6986	NPC477449
Remote Similarity	0.6977	NPC477436
Remote Similarity	0.6977	NPC477435
Remote Similarity	0.6974	NPC77501
Remote Similarity	0.6974	NPC216791
Remote Similarity	0.6974	NPC472256

Drug Structure

NPD7341 OpenBabel08211711362D 33 33 0 0 1 0 0 0 0 0999 V2000 4.3301 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 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 -2.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 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 2.5981 11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 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 0.8660 1.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 2 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 0.0000 -1.0000 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 0.8660 0.5000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 2.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 8 1 6 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015115
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.38
ALogP	3.0732
MLogP	4.32
XLogP	8.993
HDA	3
HBD	1
Rotatable Bonds	24
TPSA	54.37
RO5 Violation	2