NPASS drugs

Drug Information

Drug ID:	NPD5956
Drug Name:	Flucloronide
Molecular Formula:	C24H29Cl2FO5
Canonical SMILES:	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](Cl)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)Cl)(C)C
Standard InCHI:	InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Standard InCHIKey:	NJNWEGFJCGYWQT-VSXGLTOVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5956

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	184
0.1-0.2	1139
0.2-0.3	4106
0.3-0.4	8287
0.4-0.5	8360
0.5-0.6	5776
0.6-0.7	2945
0.7-0.8	92
0.8-0.85	1
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	0.848	NPC313528
Intermediate Similarity	0.777	NPC473396
Intermediate Similarity	0.7721	NPC198361
Intermediate Similarity	0.7698	NPC178981
Intermediate Similarity	0.7609	NPC245017
Intermediate Similarity	0.76	NPC235077
Intermediate Similarity	0.7561	NPC470309
Intermediate Similarity	0.75	NPC471398
Intermediate Similarity	0.748	NPC121566
Intermediate Similarity	0.748	NPC100955
Intermediate Similarity	0.7464	NPC296617
Intermediate Similarity	0.7444	NPC141196
Intermediate Similarity	0.7444	NPC238005
Intermediate Similarity	0.7444	NPC1980
Intermediate Similarity	0.7422	NPC477944
Intermediate Similarity	0.7419	NPC95243
Intermediate Similarity	0.7419	NPC63023
Intermediate Similarity	0.7405	NPC319570
Intermediate Similarity	0.7388	NPC190846
Intermediate Similarity	0.7388	NPC277191
Intermediate Similarity	0.7381	NPC2766
Intermediate Similarity	0.7376	NPC473233
Intermediate Similarity	0.7368	NPC216866
Intermediate Similarity	0.7333	NPC93368
Intermediate Similarity	0.7333	NPC198714
Intermediate Similarity	0.7323	NPC163314
Intermediate Similarity	0.7293	NPC42675
Intermediate Similarity	0.7287	NPC471173
Intermediate Similarity	0.7287	NPC471627
Intermediate Similarity	0.7266	NPC207689
Intermediate Similarity	0.7259	NPC473255
Intermediate Similarity	0.7244	NPC470257
Intermediate Similarity	0.7231	NPC477580
Intermediate Similarity	0.7222	NPC44063
Intermediate Similarity	0.7197	NPC86020
Intermediate Similarity	0.7197	NPC475632
Intermediate Similarity	0.7188	NPC474567
Intermediate Similarity	0.7176	NPC302471
Intermediate Similarity	0.7164	NPC476545
Intermediate Similarity	0.7164	NPC476544
Intermediate Similarity	0.7164	NPC476543
Intermediate Similarity	0.7154	NPC260665
Intermediate Similarity	0.7153	NPC305496
Intermediate Similarity	0.7153	NPC156797
Intermediate Similarity	0.7153	NPC473265
Intermediate Similarity	0.7153	NPC152091
Intermediate Similarity	0.7143	NPC96377
Intermediate Similarity	0.7132	NPC231589
Intermediate Similarity	0.7132	NPC475194
Intermediate Similarity	0.7132	NPC118860
Intermediate Similarity	0.7132	NPC214797
Intermediate Similarity	0.7131	NPC187159
Intermediate Similarity	0.7121	NPC218970
Intermediate Similarity	0.7113	NPC130447
Intermediate Similarity	0.7109	NPC246205
Intermediate Similarity	0.7101	NPC293623
Intermediate Similarity	0.7101	NPC473888
Intermediate Similarity	0.7101	NPC69273
Intermediate Similarity	0.7101	NPC168899
Intermediate Similarity	0.7092	NPC471234
Intermediate Similarity	0.709	NPC475187
Intermediate Similarity	0.7087	NPC58370
Intermediate Similarity	0.7087	NPC43285
Intermediate Similarity	0.708	NPC47113
Intermediate Similarity	0.708	NPC174367
Intermediate Similarity	0.7077	NPC170487
Intermediate Similarity	0.7077	NPC130427
Intermediate Similarity	0.7068	NPC297179
Intermediate Similarity	0.7063	NPC255309
Intermediate Similarity	0.7054	NPC101450
Intermediate Similarity	0.705	NPC470880
Intermediate Similarity	0.705	NPC471407
Intermediate Similarity	0.705	NPC473593
Intermediate Similarity	0.7045	NPC31797
Intermediate Similarity	0.704	NPC22388
Intermediate Similarity	0.7037	NPC470921
Intermediate Similarity	0.7031	NPC258323
Intermediate Similarity	0.7031	NPC472825
Intermediate Similarity	0.7029	NPC473253
Intermediate Similarity	0.7029	NPC287423
Intermediate Similarity	0.7029	NPC470882
Intermediate Similarity	0.7029	NPC42399
Intermediate Similarity	0.7023	NPC52634
Intermediate Similarity	0.7023	NPC194100
Intermediate Similarity	0.7016	NPC144956
Intermediate Similarity	0.7016	NPC167974
Intermediate Similarity	0.7015	NPC475834
Intermediate Similarity	0.7015	NPC469488
Intermediate Similarity	0.7015	NPC161065
Intermediate Similarity	0.7015	NPC474179
Intermediate Similarity	0.7	NPC471243
Intermediate Similarity	0.7	NPC241008
Intermediate Similarity	0.7	NPC213634
Remote Similarity	0.6992	NPC477116
Remote Similarity	0.6992	NPC239273
Remote Similarity	0.6992	NPC27999
Remote Similarity	0.6985	NPC156789
Remote Similarity	0.6984	NPC117185
Remote Similarity	0.6978	NPC311534
Remote Similarity	0.6977	NPC258543
Remote Similarity	0.6977	NPC304495
Remote Similarity	0.6977	NPC241927
Remote Similarity	0.6975	NPC326627
Remote Similarity	0.6975	NPC310010
Remote Similarity	0.697	NPC243354
Remote Similarity	0.697	NPC74727
Remote Similarity	0.697	NPC474557
Remote Similarity	0.697	NPC326542
Remote Similarity	0.6967	NPC472824
Remote Similarity	0.6963	NPC241192
Remote Similarity	0.6963	NPC471406
Remote Similarity	0.6957	NPC225049
Remote Similarity	0.695	NPC471855
Remote Similarity	0.6947	NPC207251
Remote Similarity	0.6947	NPC205534
Remote Similarity	0.694	NPC475913
Remote Similarity	0.694	NPC188667
Remote Similarity	0.694	NPC204552
Remote Similarity	0.6934	NPC476542
Remote Similarity	0.6934	NPC160084
Remote Similarity	0.6929	NPC164835
Remote Similarity	0.6929	NPC235889
Remote Similarity	0.6929	NPC228669
Remote Similarity	0.6923	NPC106760
Remote Similarity	0.6923	NPC154856
Remote Similarity	0.6923	NPC475317
Remote Similarity	0.6923	NPC52241
Remote Similarity	0.6917	NPC134869
Remote Similarity	0.6917	NPC235539
Remote Similarity	0.6917	NPC152199
Remote Similarity	0.6917	NPC270958
Remote Similarity	0.6917	NPC207217
Remote Similarity	0.6912	NPC46570
Remote Similarity	0.6906	NPC287903
Remote Similarity	0.6901	NPC88668
Remote Similarity	0.6901	NPC475487
Remote Similarity	0.6901	NPC58029
Remote Similarity	0.6899	NPC10150
Remote Similarity	0.6899	NPC473288
Remote Similarity	0.6894	NPC320118
Remote Similarity	0.6889	NPC268958
Remote Similarity	0.6889	NPC161738
Remote Similarity	0.6889	NPC473203
Remote Similarity	0.6884	NPC473505
Remote Similarity	0.6884	NPC473474
Remote Similarity	0.6884	NPC30188
Remote Similarity	0.6884	NPC177820
Remote Similarity	0.6884	NPC470922
Remote Similarity	0.688	NPC474720
Remote Similarity	0.6875	NPC181265
Remote Similarity	0.6875	NPC196528
Remote Similarity	0.687	NPC474750
Remote Similarity	0.687	NPC201992
Remote Similarity	0.6861	NPC107493
Remote Similarity	0.6861	NPC222688
Remote Similarity	0.6861	NPC475431
Remote Similarity	0.6861	NPC28532
Remote Similarity	0.6857	NPC473620
Remote Similarity	0.6855	NPC18509
Remote Similarity	0.685	NPC475701
Remote Similarity	0.685	NPC140723
Remote Similarity	0.6846	NPC187876
Remote Similarity	0.6842	NPC474906
Remote Similarity	0.6842	NPC165439
Remote Similarity	0.6842	NPC473898
Remote Similarity	0.6842	NPC18547
Remote Similarity	0.6838	NPC79579
Remote Similarity	0.6838	NPC112038
Remote Similarity	0.6838	NPC474585
Remote Similarity	0.6838	NPC109973
Remote Similarity	0.6835	NPC104427
Remote Similarity	0.6831	NPC254614
Remote Similarity	0.6831	NPC100390
Remote Similarity	0.6831	NPC34963
Remote Similarity	0.6829	NPC248574
Remote Similarity	0.6818	NPC71348
Remote Similarity	0.6818	NPC474265
Remote Similarity	0.6818	NPC289312
Remote Similarity	0.6818	NPC210420
Remote Similarity	0.6818	NPC191620
Remote Similarity	0.6818	NPC11252
Remote Similarity	0.6815	NPC474286
Remote Similarity	0.6815	NPC17772
Remote Similarity	0.6815	NPC475130
Remote Similarity	0.6815	NPC118638
Remote Similarity	0.6815	NPC239293
Remote Similarity	0.6809	NPC35109
Remote Similarity	0.6809	NPC264192
Remote Similarity	0.6809	NPC231529
Remote Similarity	0.6809	NPC476966
Remote Similarity	0.6803	NPC233118
Remote Similarity	0.6803	NPC474807
Remote Similarity	0.68	NPC309493
Remote Similarity	0.68	NPC469565
Remote Similarity	0.6797	NPC137657
Remote Similarity	0.6797	NPC472228
Remote Similarity	0.6797	NPC13149
Remote Similarity	0.6797	NPC474464
Remote Similarity	0.6797	NPC13385
Remote Similarity	0.6797	NPC472227

Drug Structure

NPD5956 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.9198 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 1.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 4.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 2.2910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7952 2.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3977 3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 4.1413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5964 1.3664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7929 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 1.3665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9192 -0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 2.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9939 1.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5964 2.2910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1927 0.9039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4221 0.8897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 1.3416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 5.0947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -0.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 4.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -0.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 0.7485 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 3.3931 -0.9465 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 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 1 0 0 0 14 23 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 27 1 6 0 0 0 17 23 1 1 0 0 0 17 25 1 0 0 0 0 18 30 2 0 0 0 0 19 24 1 6 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 6 0 0 0 22 24 1 6 0 0 0 23 26 1 6 0 0 0 24 18 1 1 0 0 0 24 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08973
ChEMBL	CHEMBL461332
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135787
CAS Number	3693-39-8

Drug Properties

Molecular Weight	486.14
ALogP	1.1762
MLogP	3.22
XLogP	2.601
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	72.83
RO5 Violation	0