NPASS drugs

Drug Information

Drug ID:	NPD6274
Drug Name:
Molecular Formula:	C25H29BrF2O7
Canonical SMILES:	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C
Standard InCHI:	InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1
Standard InCHIKey:	YCISZOVUHXIOFY-HKXOFBAYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6274

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	174
0.1-0.2	934
0.2-0.3	3607
0.3-0.4	7301
0.4-0.5	8716
0.5-0.6	4746
0.6-0.7	4224
0.7-0.8	1167
0.8-0.85	18
0.85-0.9	1
0.9-0.95	2
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	0.9252	NPC2766
High Similarity	0.9065	NPC44063
High Similarity	0.8505	NPC144956
Intermediate Similarity	0.8491	NPC18509
Intermediate Similarity	0.8246	NPC43775
Intermediate Similarity	0.8198	NPC137657
Intermediate Similarity	0.8198	NPC235889
Intermediate Similarity	0.8182	NPC22388
Intermediate Similarity	0.8174	NPC71348
Intermediate Similarity	0.8167	NPC313528
Intermediate Similarity	0.8158	NPC235077
Intermediate Similarity	0.8125	NPC181265
Intermediate Similarity	0.812	NPC270958
Intermediate Similarity	0.8103	NPC202889
Intermediate Similarity	0.8103	NPC194100
Intermediate Similarity	0.8051	NPC471854
Intermediate Similarity	0.8019	NPC168027
Intermediate Similarity	0.8019	NPC185936
Intermediate Similarity	0.8017	NPC475524
Intermediate Similarity	0.8017	NPC100267
Intermediate Similarity	0.8	NPC197428
Intermediate Similarity	0.7983	NPC311554
Intermediate Similarity	0.7983	NPC257457
Intermediate Similarity	0.7983	NPC118638
Intermediate Similarity	0.7982	NPC94529
Intermediate Similarity	0.7965	NPC196528
Intermediate Similarity	0.7944	NPC109414
Intermediate Similarity	0.7931	NPC214797
Intermediate Similarity	0.7931	NPC118860
Intermediate Similarity	0.7931	NPC231589
Intermediate Similarity	0.7928	NPC81530
Intermediate Similarity	0.7913	NPC241927
Intermediate Similarity	0.7913	NPC304495
Intermediate Similarity	0.7913	NPC258543
Intermediate Similarity	0.7909	NPC114274
Intermediate Similarity	0.7895	NPC475294
Intermediate Similarity	0.7895	NPC220974
Intermediate Similarity	0.789	NPC305483
Intermediate Similarity	0.789	NPC328162
Intermediate Similarity	0.789	NPC96859
Intermediate Similarity	0.7876	NPC29705
Intermediate Similarity	0.7863	NPC170487
Intermediate Similarity	0.7863	NPC280782
Intermediate Similarity	0.7857	NPC136289
Intermediate Similarity	0.7857	NPC473928
Intermediate Similarity	0.7857	NPC308351
Intermediate Similarity	0.7857	NPC271266
Intermediate Similarity	0.7857	NPC308726
Intermediate Similarity	0.7857	NPC119601
Intermediate Similarity	0.7838	NPC476274
Intermediate Similarity	0.7838	NPC472972
Intermediate Similarity	0.783	NPC310010
Intermediate Similarity	0.783	NPC326627
Intermediate Similarity	0.7815	NPC148458
Intermediate Similarity	0.7807	NPC265127
Intermediate Similarity	0.7807	NPC278628
Intermediate Similarity	0.7807	NPC231530
Intermediate Similarity	0.7798	NPC317586
Intermediate Similarity	0.7798	NPC470016
Intermediate Similarity	0.7798	NPC477438
Intermediate Similarity	0.7798	NPC469599
Intermediate Similarity	0.7798	NPC477437
Intermediate Similarity	0.7798	NPC474602
Intermediate Similarity	0.7797	NPC250109
Intermediate Similarity	0.7797	NPC52634
Intermediate Similarity	0.7797	NPC962
Intermediate Similarity	0.7788	NPC140723
Intermediate Similarity	0.7788	NPC311612
Intermediate Similarity	0.7778	NPC470376
Intermediate Similarity	0.7778	NPC477436
Intermediate Similarity	0.7778	NPC470375
Intermediate Similarity	0.7778	NPC477435
Intermediate Similarity	0.7768	NPC163372
Intermediate Similarity	0.7768	NPC224720
Intermediate Similarity	0.7768	NPC302537
Intermediate Similarity	0.7768	NPC476223
Intermediate Similarity	0.7768	NPC476240
Intermediate Similarity	0.7759	NPC214644
Intermediate Similarity	0.7759	NPC41405
Intermediate Similarity	0.775	NPC239273
Intermediate Similarity	0.7748	NPC477854
Intermediate Similarity	0.7748	NPC222011
Intermediate Similarity	0.7739	NPC185
Intermediate Similarity	0.7736	NPC328539
Intermediate Similarity	0.7727	NPC192428
Intermediate Similarity	0.7727	NPC49371
Intermediate Similarity	0.7727	NPC477853
Intermediate Similarity	0.7724	NPC222688
Intermediate Similarity	0.7712	NPC221144
Intermediate Similarity	0.7712	NPC147180
Intermediate Similarity	0.7712	NPC264634
Intermediate Similarity	0.7706	NPC477439
Intermediate Similarity	0.7706	NPC166906
Intermediate Similarity	0.7706	NPC111015
Intermediate Similarity	0.7705	NPC109973
Intermediate Similarity	0.7699	NPC87351
Intermediate Similarity	0.7685	NPC154101
Intermediate Similarity	0.7679	NPC83709
Intermediate Similarity	0.7679	NPC474720
Intermediate Similarity	0.7679	NPC15390
Intermediate Similarity	0.7672	NPC177064
Intermediate Similarity	0.7672	NPC472825
Intermediate Similarity	0.7667	NPC49492
Intermediate Similarity	0.7667	NPC266728
Intermediate Similarity	0.7667	NPC298278
Intermediate Similarity	0.7664	NPC475921
Intermediate Similarity	0.7664	NPC474704
Intermediate Similarity	0.7664	NPC305039
Intermediate Similarity	0.7658	NPC108078
Intermediate Similarity	0.7658	NPC226986
Intermediate Similarity	0.7658	NPC69385
Intermediate Similarity	0.7658	NPC43747
Intermediate Similarity	0.7652	NPC475571
Intermediate Similarity	0.7652	NPC470267
Intermediate Similarity	0.7652	NPC60681
Intermediate Similarity	0.7647	NPC472926
Intermediate Similarity	0.7642	NPC470921
Intermediate Similarity	0.7636	NPC69548
Intermediate Similarity	0.7636	NPC184848
Intermediate Similarity	0.7632	NPC179208
Intermediate Similarity	0.7632	NPC33973
Intermediate Similarity	0.7632	NPC112009
Intermediate Similarity	0.7632	NPC70967
Intermediate Similarity	0.7632	NPC470839
Intermediate Similarity	0.7632	NPC191892
Intermediate Similarity	0.7632	NPC159442
Intermediate Similarity	0.7632	NPC236390
Intermediate Similarity	0.7627	NPC207689
Intermediate Similarity	0.7623	NPC472933
Intermediate Similarity	0.7623	NPC61520
Intermediate Similarity	0.7615	NPC233118
Intermediate Similarity	0.7615	NPC294263
Intermediate Similarity	0.7611	NPC474327
Intermediate Similarity	0.7611	NPC477053
Intermediate Similarity	0.7611	NPC477052
Intermediate Similarity	0.7611	NPC477051
Intermediate Similarity	0.7607	NPC474901
Intermediate Similarity	0.7607	NPC475941
Intermediate Similarity	0.76	NPC473255
Intermediate Similarity	0.7593	NPC471896
Intermediate Similarity	0.7589	NPC176845
Intermediate Similarity	0.7589	NPC477813
Intermediate Similarity	0.7589	NPC197386
Intermediate Similarity	0.7586	NPC472925
Intermediate Similarity	0.7586	NPC144854
Intermediate Similarity	0.7586	NPC3316
Intermediate Similarity	0.7586	NPC83744
Intermediate Similarity	0.7583	NPC473798
Intermediate Similarity	0.7568	NPC173272
Intermediate Similarity	0.7568	NPC95565
Intermediate Similarity	0.7568	NPC471039
Intermediate Similarity	0.7568	NPC13949
Intermediate Similarity	0.7565	NPC135854
Intermediate Similarity	0.7565	NPC471293
Intermediate Similarity	0.7565	NPC75531
Intermediate Similarity	0.7565	NPC216245
Intermediate Similarity	0.7565	NPC96268
Intermediate Similarity	0.7565	NPC149124
Intermediate Similarity	0.7565	NPC472228
Intermediate Similarity	0.7565	NPC472227
Intermediate Similarity	0.7565	NPC2436
Intermediate Similarity	0.7565	NPC470251
Intermediate Similarity	0.7563	NPC234042
Intermediate Similarity	0.7563	NPC152117
Intermediate Similarity	0.7563	NPC207251
Intermediate Similarity	0.7563	NPC474516
Intermediate Similarity	0.7547	NPC327115
Intermediate Similarity	0.7545	NPC272635
Intermediate Similarity	0.7545	NPC245972
Intermediate Similarity	0.7545	NPC471040
Intermediate Similarity	0.7545	NPC169751
Intermediate Similarity	0.7545	NPC196485
Intermediate Similarity	0.7544	NPC195290
Intermediate Similarity	0.7544	NPC204450
Intermediate Similarity	0.7544	NPC477915
Intermediate Similarity	0.7544	NPC473424
Intermediate Similarity	0.7544	NPC477054
Intermediate Similarity	0.7544	NPC185530
Intermediate Similarity	0.7542	NPC5284
Intermediate Similarity	0.7541	NPC329736
Intermediate Similarity	0.7523	NPC23434
Intermediate Similarity	0.7522	NPC218383
Intermediate Similarity	0.7522	NPC154072
Intermediate Similarity	0.7522	NPC88198
Intermediate Similarity	0.7522	NPC316964
Intermediate Similarity	0.7521	NPC328374
Intermediate Similarity	0.7521	NPC96312
Intermediate Similarity	0.7521	NPC152199
Intermediate Similarity	0.7521	NPC154608
Intermediate Similarity	0.7521	NPC277017
Intermediate Similarity	0.7521	NPC235539
Intermediate Similarity	0.7521	NPC329417
Intermediate Similarity	0.7521	NPC293850
Intermediate Similarity	0.7521	NPC192813
Intermediate Similarity	0.7521	NPC134869
Intermediate Similarity	0.7521	NPC469844
Intermediate Similarity	0.7521	NPC295244
Intermediate Similarity	0.7521	NPC211224
Intermediate Similarity	0.7521	NPC470269
Intermediate Similarity	0.7521	NPC251236

Drug Structure

NPD6274 OpenBabel08211709092D 36 39 0 0 1 0 0 0 0 0999 V2000 -3.8104 -4.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 -0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -3.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -3.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4508 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8053 0.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8053 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4149 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4163 -2.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8053 0.4649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4160 -1.3942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2494 -0.0168 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8234 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 -0.9518 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -3.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -1.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -2.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -3.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -1.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 23 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 12 29 2 0 0 0 0 12 34 1 0 0 0 0 13 30 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 1 0 0 0 15 25 1 6 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 1 0 0 0 19 31 2 0 0 0 0 20 25 1 1 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 22 24 1 6 0 0 0 23 25 1 6 0 0 0 24 21 1 1 0 0 0 24 35 1 0 0 0 0 25 28 1 6 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91667
ChEBI
CAS Number

Drug Properties

Molecular Weight	558.11
ALogP	1.0559
MLogP	3.11
XLogP	2.574
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	106.97
RO5 Violation	0