NPASS drugs

Drug Information

Drug ID:	NPD3317
Drug Name:
Molecular Formula:	C19H18F6O3
Canonical SMILES:	O=C1C[C@H]2C[C@@H]([C@@H]1C)OO[C@@]2(C)/C=Cc1ccc(cc1C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C19H18F6O3/c1-10-15(26)8-13-9-16(10)27-28-17(13,2)6-5-11-3-4-12(18(20,21)22)7-14(11)19(23,24)25/h3-7,10,13,16H,8-9H2,1-2H3/b6-5-/t10-,13+,16+,17+/m1/s1
Standard InCHIKey:	LRTRTVPZZJAADL-DAHZFVMQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3317

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	207
0.1-0.2	1040
0.2-0.3	1496
0.3-0.4	5146
0.4-0.5	10263
0.5-0.6	10959
0.6-0.7	1679
0.7-0.8	100
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7647	NPC471188
Intermediate Similarity	0.7647	NPC471189
Intermediate Similarity	0.7586	NPC471186
Intermediate Similarity	0.7581	NPC476645
Intermediate Similarity	0.754	NPC293831
Intermediate Similarity	0.754	NPC369
Intermediate Similarity	0.7521	NPC25385
Intermediate Similarity	0.7521	NPC475905
Intermediate Similarity	0.7521	NPC193640
Intermediate Similarity	0.752	NPC183339
Intermediate Similarity	0.752	NPC234337
Intermediate Similarity	0.752	NPC133389
Intermediate Similarity	0.7481	NPC262819
Intermediate Similarity	0.746	NPC472981
Intermediate Similarity	0.7459	NPC215419
Intermediate Similarity	0.7456	NPC221825
Intermediate Similarity	0.7434	NPC226041
Intermediate Similarity	0.7431	NPC231591
Intermediate Similarity	0.7419	NPC152812
Intermediate Similarity	0.7417	NPC265513
Intermediate Similarity	0.7391	NPC225079
Intermediate Similarity	0.7317	NPC474095
Intermediate Similarity	0.7304	NPC476042
Intermediate Similarity	0.7273	NPC95126
Intermediate Similarity	0.7273	NPC475002
Intermediate Similarity	0.7273	NPC298115
Intermediate Similarity	0.7265	NPC247976
Intermediate Similarity	0.7258	NPC135730
Intermediate Similarity	0.7258	NPC62138
Intermediate Similarity	0.7258	NPC9274
Intermediate Similarity	0.7257	NPC206764
Intermediate Similarity	0.7252	NPC253681
Intermediate Similarity	0.7241	NPC128248
Intermediate Similarity	0.7241	NPC133809
Intermediate Similarity	0.7241	NPC136810
Intermediate Similarity	0.7241	NPC158623
Intermediate Similarity	0.7231	NPC472694
Intermediate Similarity	0.7231	NPC472693
Intermediate Similarity	0.7227	NPC329705
Intermediate Similarity	0.7227	NPC142326
Intermediate Similarity	0.7227	NPC94751
Intermediate Similarity	0.7227	NPC474111
Intermediate Similarity	0.7213	NPC280789
Intermediate Similarity	0.72	NPC212891
Intermediate Similarity	0.7197	NPC51448
Intermediate Similarity	0.7197	NPC115797
Intermediate Similarity	0.7177	NPC221275
Intermediate Similarity	0.7177	NPC228936
Intermediate Similarity	0.7167	NPC27252
Intermediate Similarity	0.7167	NPC472980
Intermediate Similarity	0.7167	NPC472979
Intermediate Similarity	0.7165	NPC202015
Intermediate Similarity	0.7154	NPC472681
Intermediate Similarity	0.7154	NPC325740
Intermediate Similarity	0.7154	NPC470253
Intermediate Similarity	0.7154	NPC12881
Intermediate Similarity	0.7154	NPC140118
Intermediate Similarity	0.7143	NPC141607
Intermediate Similarity	0.7143	NPC45794
Intermediate Similarity	0.7143	NPC125226
Intermediate Similarity	0.7143	NPC187725
Intermediate Similarity	0.7143	NPC61651
Intermediate Similarity	0.7131	NPC474057
Intermediate Similarity	0.713	NPC324602
Intermediate Similarity	0.712	NPC260886
Intermediate Similarity	0.7109	NPC988
Intermediate Similarity	0.7109	NPC77000
Intermediate Similarity	0.7109	NPC289432
Intermediate Similarity	0.7109	NPC238861
Intermediate Similarity	0.7107	NPC475006
Intermediate Similarity	0.7099	NPC181334
Intermediate Similarity	0.7087	NPC318173
Intermediate Similarity	0.7083	NPC100767
Intermediate Similarity	0.7069	NPC317280
Intermediate Similarity	0.7069	NPC329387
Intermediate Similarity	0.7063	NPC242764
Intermediate Similarity	0.7063	NPC105141
Intermediate Similarity	0.7054	NPC144547
Intermediate Similarity	0.7045	NPC470818
Intermediate Similarity	0.7042	NPC475404
Intermediate Similarity	0.7042	NPC473677
Intermediate Similarity	0.704	NPC186933
Intermediate Similarity	0.7029	NPC309056
Intermediate Similarity	0.7025	NPC21929
Intermediate Similarity	0.7025	NPC470007
Intermediate Similarity	0.7023	NPC77691
Intermediate Similarity	0.7023	NPC471187
Intermediate Similarity	0.7023	NPC85511
Intermediate Similarity	0.7023	NPC198014
Intermediate Similarity	0.7016	NPC93287
Intermediate Similarity	0.7016	NPC469547
Intermediate Similarity	0.7016	NPC13784
Intermediate Similarity	0.7008	NPC323440
Intermediate Similarity	0.7008	NPC80605
Intermediate Similarity	0.7008	NPC222968
Intermediate Similarity	0.7008	NPC268930
Intermediate Similarity	0.7	NPC269923
Intermediate Similarity	0.7	NPC243601
Intermediate Similarity	0.7	NPC474307
Intermediate Similarity	0.7	NPC167323
Remote Similarity	0.6992	NPC473423
Remote Similarity	0.6985	NPC476847
Remote Similarity	0.6983	NPC239185
Remote Similarity	0.6983	NPC477767
Remote Similarity	0.6978	NPC184109
Remote Similarity	0.6977	NPC232958
Remote Similarity	0.6975	NPC19856
Remote Similarity	0.697	NPC74507
Remote Similarity	0.697	NPC68756
Remote Similarity	0.697	NPC234890
Remote Similarity	0.697	NPC478108
Remote Similarity	0.697	NPC152525
Remote Similarity	0.6967	NPC475282
Remote Similarity	0.6967	NPC472982
Remote Similarity	0.6967	NPC149455
Remote Similarity	0.6967	NPC64642
Remote Similarity	0.696	NPC196673
Remote Similarity	0.696	NPC326664
Remote Similarity	0.6957	NPC212207
Remote Similarity	0.6957	NPC260233
Remote Similarity	0.6957	NPC202225
Remote Similarity	0.6953	NPC254233
Remote Similarity	0.6947	NPC182333
Remote Similarity	0.6947	NPC273336
Remote Similarity	0.6935	NPC218855
Remote Similarity	0.6935	NPC292834
Remote Similarity	0.693	NPC153885
Remote Similarity	0.6923	NPC49994
Remote Similarity	0.6923	NPC271475
Remote Similarity	0.6923	NPC259703
Remote Similarity	0.6923	NPC134882
Remote Similarity	0.6923	NPC476234
Remote Similarity	0.6923	NPC32322
Remote Similarity	0.6917	NPC294050
Remote Similarity	0.6917	NPC472221
Remote Similarity	0.6917	NPC87985
Remote Similarity	0.6917	NPC137750
Remote Similarity	0.6917	NPC328997
Remote Similarity	0.6917	NPC472222
Remote Similarity	0.6912	NPC108129
Remote Similarity	0.6905	NPC93181
Remote Similarity	0.6897	NPC219573
Remote Similarity	0.6897	NPC185208
Remote Similarity	0.6894	NPC469742
Remote Similarity	0.6894	NPC51079
Remote Similarity	0.6894	NPC307139
Remote Similarity	0.6891	NPC474112
Remote Similarity	0.6885	NPC211439
Remote Similarity	0.6884	NPC310662
Remote Similarity	0.688	NPC143768
Remote Similarity	0.688	NPC128368
Remote Similarity	0.6879	NPC474250
Remote Similarity	0.687	NPC238219
Remote Similarity	0.6866	NPC146239
Remote Similarity	0.6866	NPC71610
Remote Similarity	0.6866	NPC474106
Remote Similarity	0.6866	NPC5486
Remote Similarity	0.6861	NPC209851
Remote Similarity	0.6861	NPC471851
Remote Similarity	0.6855	NPC133308
Remote Similarity	0.6849	NPC285122
Remote Similarity	0.6846	NPC133302
Remote Similarity	0.6846	NPC472680
Remote Similarity	0.6846	NPC472679
Remote Similarity	0.6842	NPC220596
Remote Similarity	0.6842	NPC133461
Remote Similarity	0.6842	NPC75432
Remote Similarity	0.6842	NPC199273
Remote Similarity	0.6838	NPC49272
Remote Similarity	0.6838	NPC265220
Remote Similarity	0.6835	NPC23894
Remote Similarity	0.6828	NPC474241
Remote Similarity	0.6825	NPC294458
Remote Similarity	0.6825	NPC130591
Remote Similarity	0.6825	NPC471721
Remote Similarity	0.6825	NPC234637
Remote Similarity	0.6818	NPC65627
Remote Similarity	0.6818	NPC11250
Remote Similarity	0.6815	NPC268607
Remote Similarity	0.6815	NPC316553
Remote Similarity	0.6815	NPC195224
Remote Similarity	0.6812	NPC476644
Remote Similarity	0.6807	NPC109514
Remote Similarity	0.6807	NPC476993
Remote Similarity	0.6807	NPC469481
Remote Similarity	0.6803	NPC83409
Remote Similarity	0.6803	NPC185763
Remote Similarity	0.68	NPC111108
Remote Similarity	0.6791	NPC470649
Remote Similarity	0.6791	NPC478107
Remote Similarity	0.6788	NPC199253
Remote Similarity	0.6788	NPC472418
Remote Similarity	0.6788	NPC471334
Remote Similarity	0.6788	NPC136588
Remote Similarity	0.6788	NPC470725
Remote Similarity	0.6788	NPC472682
Remote Similarity	0.6788	NPC472692
Remote Similarity	0.6783	NPC155232
Remote Similarity	0.6783	NPC323420
Remote Similarity	0.6781	NPC170055

Drug Structure

NPD3317 OpenBabel08211703112D 28 30 0 0 1 0 0 0 0 0999 V2000 -0.5048 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -1.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 1.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 0.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1091 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 0.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8217 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 1.5653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9709 0.1342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2364 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 2.2049 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 2.0558 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 0.9087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -2.7325 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -1.8016 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -2.5741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -1.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 0.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 1 1 1 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 1 0 0 0 14 19 1 0 0 0 0 15 26 2 0 0 0 0 16 9 1 6 0 0 0 16 27 1 0 0 0 0 17 2 1 1 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 27 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001455
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6436134
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.12
ALogP	3.6165
MLogP	2.56
XLogP	5.974
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	35.53
RO5 Violation	1