NPASS drugs

Drug Information

Drug ID:	NPD4695
Drug Name:	F-12509A
Molecular Formula:	C21H28O4
Canonical SMILES:	C=C1CC[C@@H]2[C@]([C@H]1CC1=C(O)C(=O)C=C(C1=O)O)(C)CCCC2(C)C
Standard InCHI:	InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21+/m0/s1
Standard InCHIKey:	KFAYECQGXSDHKU-XXHMAFKTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4695

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	109
0.1-0.2	721
0.2-0.3	2984
0.3-0.4	8230
0.4-0.5	9153
0.5-0.6	5313
0.6-0.7	3107
0.7-0.8	1110
0.8-0.85	126
0.85-0.9	26
0.9-0.95	10
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	0.9605	NPC55869
High Similarity	0.9474	NPC108955
High Similarity	0.9367	NPC241512
High Similarity	0.9367	NPC6185
High Similarity	0.9359	NPC105803
High Similarity	0.9231	NPC103486
High Similarity	0.9125	NPC474680
High Similarity	0.9125	NPC132228
High Similarity	0.9125	NPC8518
High Similarity	0.9125	NPC263997
High Similarity	0.9103	NPC225515
High Similarity	0.8961	NPC30321
High Similarity	0.8947	NPC92080
High Similarity	0.8875	NPC53733
High Similarity	0.8861	NPC278459
High Similarity	0.8846	NPC192329
High Similarity	0.8846	NPC27817
High Similarity	0.8831	NPC165711
High Similarity	0.8734	NPC476809
High Similarity	0.8734	NPC2482
High Similarity	0.8718	NPC476808
High Similarity	0.8718	NPC189485
High Similarity	0.8701	NPC110725
High Similarity	0.8701	NPC1254
High Similarity	0.8659	NPC469993
High Similarity	0.8625	NPC474085
High Similarity	0.8625	NPC121984
High Similarity	0.8588	NPC475823
High Similarity	0.8588	NPC474209
High Similarity	0.8571	NPC175079
High Similarity	0.8554	NPC94666
High Similarity	0.8537	NPC237712
High Similarity	0.8537	NPC144258
High Similarity	0.8519	NPC238991
High Similarity	0.8519	NPC302661
High Similarity	0.8506	NPC23170
High Similarity	0.85	NPC18955
Intermediate Similarity	0.8481	NPC74410
Intermediate Similarity	0.8471	NPC68148
Intermediate Similarity	0.8471	NPC65615
Intermediate Similarity	0.8471	NPC112454
Intermediate Similarity	0.8462	NPC180886
Intermediate Similarity	0.8462	NPC470525
Intermediate Similarity	0.8434	NPC33663
Intermediate Similarity	0.8434	NPC133652
Intermediate Similarity	0.8434	NPC255174
Intermediate Similarity	0.8434	NPC32037
Intermediate Similarity	0.8415	NPC102197
Intermediate Similarity	0.8409	NPC147232
Intermediate Similarity	0.8395	NPC44963
Intermediate Similarity	0.8395	NPC116797
Intermediate Similarity	0.8395	NPC472684
Intermediate Similarity	0.8395	NPC99308
Intermediate Similarity	0.8395	NPC473217
Intermediate Similarity	0.8395	NPC471898
Intermediate Similarity	0.8395	NPC90055
Intermediate Similarity	0.8391	NPC263780
Intermediate Similarity	0.8375	NPC476177
Intermediate Similarity	0.8354	NPC476811
Intermediate Similarity	0.8354	NPC97377
Intermediate Similarity	0.8333	NPC327115
Intermediate Similarity	0.8313	NPC96095
Intermediate Similarity	0.8313	NPC476412
Intermediate Similarity	0.8293	NPC48362
Intermediate Similarity	0.8293	NPC212083
Intermediate Similarity	0.8293	NPC193347
Intermediate Similarity	0.8276	NPC174167
Intermediate Similarity	0.8276	NPC470036
Intermediate Similarity	0.8272	NPC469637
Intermediate Similarity	0.8272	NPC472478
Intermediate Similarity	0.8256	NPC477973
Intermediate Similarity	0.8256	NPC474918
Intermediate Similarity	0.8256	NPC310010
Intermediate Similarity	0.8256	NPC326627
Intermediate Similarity	0.825	NPC198240
Intermediate Similarity	0.825	NPC471409
Intermediate Similarity	0.825	NPC62336
Intermediate Similarity	0.825	NPC275494
Intermediate Similarity	0.8235	NPC476409
Intermediate Similarity	0.8228	NPC26504
Intermediate Similarity	0.8228	NPC69143
Intermediate Similarity	0.8228	NPC263582
Intermediate Similarity	0.8214	NPC29447
Intermediate Similarity	0.8214	NPC469948
Intermediate Similarity	0.8214	NPC474537
Intermediate Similarity	0.8205	NPC103958
Intermediate Similarity	0.8205	NPC283908
Intermediate Similarity	0.8205	NPC183503
Intermediate Similarity	0.8205	NPC147438
Intermediate Similarity	0.8205	NPC161923
Intermediate Similarity	0.8193	NPC49019
Intermediate Similarity	0.8182	NPC211230
Intermediate Similarity	0.8171	NPC470034
Intermediate Similarity	0.8171	NPC14151
Intermediate Similarity	0.8171	NPC475863
Intermediate Similarity	0.8171	NPC189237
Intermediate Similarity	0.8161	NPC223093
Intermediate Similarity	0.8148	NPC199595
Intermediate Similarity	0.8148	NPC170394
Intermediate Similarity	0.814	NPC58271
Intermediate Similarity	0.814	NPC48107
Intermediate Similarity	0.8125	NPC472300
Intermediate Similarity	0.8125	NPC61952
Intermediate Similarity	0.8125	NPC266193
Intermediate Similarity	0.8125	NPC257666
Intermediate Similarity	0.8118	NPC145879
Intermediate Similarity	0.8118	NPC20688
Intermediate Similarity	0.8118	NPC474733
Intermediate Similarity	0.8118	NPC474778
Intermediate Similarity	0.8118	NPC474732
Intermediate Similarity	0.8118	NPC51014
Intermediate Similarity	0.8118	NPC31564
Intermediate Similarity	0.8118	NPC472974
Intermediate Similarity	0.8101	NPC192540
Intermediate Similarity	0.8101	NPC279666
Intermediate Similarity	0.8095	NPC85774
Intermediate Similarity	0.8095	NPC161423
Intermediate Similarity	0.8095	NPC227064
Intermediate Similarity	0.8095	NPC58841
Intermediate Similarity	0.8095	NPC321187
Intermediate Similarity	0.8095	NPC329043
Intermediate Similarity	0.8095	NPC214043
Intermediate Similarity	0.809	NPC474882
Intermediate Similarity	0.809	NPC245972
Intermediate Similarity	0.809	NPC196485
Intermediate Similarity	0.809	NPC474328
Intermediate Similarity	0.8072	NPC151519
Intermediate Similarity	0.8072	NPC320514
Intermediate Similarity	0.8072	NPC69101
Intermediate Similarity	0.8072	NPC251779
Intermediate Similarity	0.8072	NPC310989
Intermediate Similarity	0.8068	NPC168027
Intermediate Similarity	0.8068	NPC185936
Intermediate Similarity	0.8068	NPC99380
Intermediate Similarity	0.8068	NPC26865
Intermediate Similarity	0.8049	NPC37038
Intermediate Similarity	0.8049	NPC287063
Intermediate Similarity	0.8046	NPC31985
Intermediate Similarity	0.8046	NPC262043
Intermediate Similarity	0.8046	NPC474245
Intermediate Similarity	0.8046	NPC119416
Intermediate Similarity	0.8046	NPC1015
Intermediate Similarity	0.8046	NPC184663
Intermediate Similarity	0.8025	NPC59436
Intermediate Similarity	0.8025	NPC280654
Intermediate Similarity	0.8025	NPC110094
Intermediate Similarity	0.8025	NPC207772
Intermediate Similarity	0.8025	NPC260385
Intermediate Similarity	0.8025	NPC475994
Intermediate Similarity	0.8023	NPC475740
Intermediate Similarity	0.8023	NPC220930
Intermediate Similarity	0.8023	NPC470523
Intermediate Similarity	0.8023	NPC136948
Intermediate Similarity	0.8023	NPC272039
Intermediate Similarity	0.8023	NPC58063
Intermediate Similarity	0.8023	NPC93778
Intermediate Similarity	0.8	NPC476426
Intermediate Similarity	0.8	NPC79573
Intermediate Similarity	0.8	NPC777
Intermediate Similarity	0.8	NPC76966
Intermediate Similarity	0.8	NPC280725
Intermediate Similarity	0.8	NPC470574
Intermediate Similarity	0.8	NPC186554
Intermediate Similarity	0.7978	NPC233118
Intermediate Similarity	0.7976	NPC470015
Intermediate Similarity	0.7976	NPC307258
Intermediate Similarity	0.7976	NPC168188
Intermediate Similarity	0.7975	NPC251970
Intermediate Similarity	0.7975	NPC476046
Intermediate Similarity	0.7975	NPC241854
Intermediate Similarity	0.7955	NPC129913
Intermediate Similarity	0.7955	NPC476437
Intermediate Similarity	0.7955	NPC38952
Intermediate Similarity	0.7955	NPC476369
Intermediate Similarity	0.7952	NPC274050
Intermediate Similarity	0.7952	NPC267691
Intermediate Similarity	0.7952	NPC477372
Intermediate Similarity	0.7952	NPC162632
Intermediate Similarity	0.7952	NPC226068
Intermediate Similarity	0.7952	NPC263272
Intermediate Similarity	0.7952	NPC3915
Intermediate Similarity	0.7952	NPC147066
Intermediate Similarity	0.7931	NPC307298
Intermediate Similarity	0.7931	NPC158778
Intermediate Similarity	0.7931	NPC470524
Intermediate Similarity	0.7931	NPC206060
Intermediate Similarity	0.7931	NPC53454
Intermediate Similarity	0.7931	NPC230387
Intermediate Similarity	0.7931	NPC72397
Intermediate Similarity	0.7927	NPC475681
Intermediate Similarity	0.7927	NPC231431
Intermediate Similarity	0.7927	NPC474113
Intermediate Similarity	0.7927	NPC215843
Intermediate Similarity	0.7927	NPC308038
Intermediate Similarity	0.7927	NPC472490
Intermediate Similarity	0.7907	NPC472479
Intermediate Similarity	0.7907	NPC472985
Intermediate Similarity	0.7907	NPC472986
Intermediate Similarity	0.7901	NPC197659
Intermediate Similarity	0.7901	NPC471897

Drug Structure

NPD4695 OpenBabel08211705262D 27 29 0 0 1 0 0 0 0 0999 V2000 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -1.7321 1.0000 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 4.3301 -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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 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 3.4641 0.0000 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 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 21 1 1 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 21 4 1 1 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010035
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.20
ALogP	0.892
MLogP	3.33
XLogP	6.678
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	74.6
RO5 Violation	1