NPASS drugs

Drug Information

Drug ID:	NPD3808
Drug Name:
Molecular Formula:	C20H18F3NO4
Canonical SMILES:	O=C1c2ccccc2CN1[C@@H]1c2cc(ccc2OC([C@H]1O)(C)C)OC(F)(F)F
Standard InCHI:	InChI=1S/C20H18F3NO4/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(27-20(21,22)23)7-8-15(14)28-19/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1
Standard InCHIKey:	ZORATYFUTXFLJS-SJORKVTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3808

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	202
0.1-0.2	995
0.2-0.3	2466
0.3-0.4	7894
0.4-0.5	4979
0.5-0.6	6753
0.6-0.7	7420
0.7-0.8	181
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	0.7821	NPC469479
Intermediate Similarity	0.7796	NPC99723
Intermediate Similarity	0.7637	NPC469505
Intermediate Similarity	0.761	NPC314914
Intermediate Similarity	0.761	NPC478046
Intermediate Similarity	0.761	NPC328856
Intermediate Similarity	0.761	NPC478047
Intermediate Similarity	0.761	NPC180210
Intermediate Similarity	0.761	NPC321226
Intermediate Similarity	0.7573	NPC284236
Intermediate Similarity	0.7573	NPC316368
Intermediate Similarity	0.7561	NPC478048
Intermediate Similarity	0.7526	NPC94499
Intermediate Similarity	0.75	NPC170101
Intermediate Similarity	0.75	NPC222524
Intermediate Similarity	0.75	NPC24228
Intermediate Similarity	0.7474	NPC473562
Intermediate Similarity	0.7462	NPC124302
Intermediate Similarity	0.7462	NPC70290
Intermediate Similarity	0.7462	NPC215098
Intermediate Similarity	0.7462	NPC46744
Intermediate Similarity	0.7462	NPC73020
Intermediate Similarity	0.7462	NPC14622
Intermediate Similarity	0.7461	NPC208890
Intermediate Similarity	0.7449	NPC477258
Intermediate Similarity	0.7409	NPC162694
Intermediate Similarity	0.7409	NPC477259
Intermediate Similarity	0.7409	NPC169387
Intermediate Similarity	0.7404	NPC82056
Intermediate Similarity	0.7403	NPC133817
Intermediate Similarity	0.7403	NPC476443
Intermediate Similarity	0.74	NPC328700
Intermediate Similarity	0.74	NPC119818
Intermediate Similarity	0.74	NPC2173
Intermediate Similarity	0.74	NPC202771
Intermediate Similarity	0.7394	NPC2314
Intermediate Similarity	0.7391	NPC38964
Intermediate Similarity	0.7387	NPC226652
Intermediate Similarity	0.7387	NPC72788
Intermediate Similarity	0.7387	NPC314100
Intermediate Similarity	0.7387	NPC120671
Intermediate Similarity	0.7366	NPC284842
Intermediate Similarity	0.736	NPC33256
Intermediate Similarity	0.7351	NPC35345
Intermediate Similarity	0.733	NPC32154
Intermediate Similarity	0.7316	NPC241704
Intermediate Similarity	0.7316	NPC35680
Intermediate Similarity	0.7313	NPC286135
Intermediate Similarity	0.7312	NPC474858
Intermediate Similarity	0.7306	NPC116007
Intermediate Similarity	0.7302	NPC232386
Intermediate Similarity	0.7302	NPC152680
Intermediate Similarity	0.7302	NPC190783
Intermediate Similarity	0.7277	NPC329816
Intermediate Similarity	0.7273	NPC150879
Intermediate Similarity	0.725	NPC267414
Intermediate Similarity	0.7247	NPC223873
Intermediate Similarity	0.7243	NPC153631
Intermediate Similarity	0.724	NPC27887
Intermediate Similarity	0.7238	NPC475890
Intermediate Similarity	0.7231	NPC230098
Intermediate Similarity	0.7228	NPC59028
Intermediate Similarity	0.7228	NPC92191
Intermediate Similarity	0.7225	NPC474470
Intermediate Similarity	0.7211	NPC329992
Intermediate Similarity	0.7208	NPC226708
Intermediate Similarity	0.7194	NPC283207
Intermediate Similarity	0.7194	NPC141440
Intermediate Similarity	0.7193	NPC266425
Intermediate Similarity	0.7189	NPC135006
Intermediate Similarity	0.7189	NPC477833
Intermediate Similarity	0.7186	NPC308709
Intermediate Similarity	0.7178	NPC316164
Intermediate Similarity	0.7176	NPC315914
Intermediate Similarity	0.7174	NPC129603
Intermediate Similarity	0.7158	NPC67978
Intermediate Similarity	0.7158	NPC225597
Intermediate Similarity	0.7158	NPC227683
Intermediate Similarity	0.7158	NPC477640
Intermediate Similarity	0.7158	NPC303581
Intermediate Similarity	0.7158	NPC470739
Intermediate Similarity	0.715	NPC66909
Intermediate Similarity	0.715	NPC474745
Intermediate Similarity	0.715	NPC220961
Intermediate Similarity	0.7143	NPC67346
Intermediate Similarity	0.7143	NPC158148
Intermediate Similarity	0.7143	NPC266176
Intermediate Similarity	0.7143	NPC83198
Intermediate Similarity	0.7143	NPC204908
Intermediate Similarity	0.7143	NPC471073
Intermediate Similarity	0.7143	NPC290759
Intermediate Similarity	0.7143	NPC270811
Intermediate Similarity	0.7143	NPC82533
Intermediate Similarity	0.7129	NPC315253
Intermediate Similarity	0.7128	NPC83511
Intermediate Similarity	0.7128	NPC329717
Intermediate Similarity	0.7123	NPC316292
Intermediate Similarity	0.7122	NPC80472
Intermediate Similarity	0.7114	NPC293624
Intermediate Similarity	0.7112	NPC233650
Intermediate Similarity	0.7107	NPC237579
Intermediate Similarity	0.7105	NPC474475
Intermediate Similarity	0.7103	NPC148124
Intermediate Similarity	0.7098	NPC474325
Intermediate Similarity	0.7097	NPC205167
Intermediate Similarity	0.7097	NPC177742
Intermediate Similarity	0.7097	NPC249274
Intermediate Similarity	0.7094	NPC64576
Intermediate Similarity	0.7094	NPC254045
Intermediate Similarity	0.7094	NPC201055
Intermediate Similarity	0.7094	NPC151470
Intermediate Similarity	0.709	NPC210140
Intermediate Similarity	0.7088	NPC119669
Intermediate Similarity	0.7087	NPC314596
Intermediate Similarity	0.7087	NPC257266
Intermediate Similarity	0.7083	NPC304675
Intermediate Similarity	0.7083	NPC308267
Intermediate Similarity	0.7081	NPC65490
Intermediate Similarity	0.7081	NPC315707
Intermediate Similarity	0.7081	NPC40389
Intermediate Similarity	0.7081	NPC78359
Intermediate Similarity	0.7081	NPC148014
Intermediate Similarity	0.7079	NPC42286
Intermediate Similarity	0.7077	NPC248642
Intermediate Similarity	0.7077	NPC206061
Intermediate Similarity	0.7077	NPC102760
Intermediate Similarity	0.7074	NPC169743
Intermediate Similarity	0.7074	NPC134858
Intermediate Similarity	0.7074	NPC471651
Intermediate Similarity	0.7072	NPC477565
Intermediate Similarity	0.7072	NPC103379
Intermediate Similarity	0.7068	NPC129578
Intermediate Similarity	0.7065	NPC36607
Intermediate Similarity	0.7062	NPC244554
Intermediate Similarity	0.7059	NPC97086
Intermediate Similarity	0.7059	NPC140577
Intermediate Similarity	0.7059	NPC43069
Intermediate Similarity	0.7056	NPC99724
Intermediate Similarity	0.7056	NPC476151
Intermediate Similarity	0.7053	NPC475686
Intermediate Similarity	0.7053	NPC257728
Intermediate Similarity	0.7053	NPC58766
Intermediate Similarity	0.705	NPC469815
Intermediate Similarity	0.705	NPC469816
Intermediate Similarity	0.7047	NPC237044
Intermediate Similarity	0.7044	NPC475654
Intermediate Similarity	0.7044	NPC313274
Intermediate Similarity	0.7044	NPC476661
Intermediate Similarity	0.7043	NPC478223
Intermediate Similarity	0.7041	NPC475981
Intermediate Similarity	0.7041	NPC474746
Intermediate Similarity	0.7041	NPC156576
Intermediate Similarity	0.7041	NPC475566
Intermediate Similarity	0.7039	NPC314946
Intermediate Similarity	0.7037	NPC472402
Intermediate Similarity	0.7037	NPC124657
Intermediate Similarity	0.7035	NPC196231
Intermediate Similarity	0.7033	NPC68967
Intermediate Similarity	0.703	NPC316412
Intermediate Similarity	0.703	NPC83019
Intermediate Similarity	0.703	NPC315351
Intermediate Similarity	0.7029	NPC471316
Intermediate Similarity	0.7029	NPC231163
Intermediate Similarity	0.7029	NPC318591
Intermediate Similarity	0.7027	NPC84721
Intermediate Similarity	0.7027	NPC147091
Intermediate Similarity	0.702	NPC166979
Intermediate Similarity	0.7019	NPC153365
Intermediate Similarity	0.7016	NPC311991
Intermediate Similarity	0.7015	NPC308895
Intermediate Similarity	0.701	NPC327005
Intermediate Similarity	0.701	NPC148693
Intermediate Similarity	0.701	NPC294790
Intermediate Similarity	0.701	NPC118633
Intermediate Similarity	0.701	NPC476662
Intermediate Similarity	0.7005	NPC26353
Intermediate Similarity	0.7005	NPC18402
Intermediate Similarity	0.7005	NPC214629
Intermediate Similarity	0.7	NPC100566
Intermediate Similarity	0.7	NPC475985
Intermediate Similarity	0.7	NPC469642
Remote Similarity	0.6995	NPC49353
Remote Similarity	0.6986	NPC197125
Remote Similarity	0.6984	NPC231198
Remote Similarity	0.6984	NPC478222
Remote Similarity	0.6984	NPC96031
Remote Similarity	0.698	NPC204580
Remote Similarity	0.6978	NPC140722
Remote Similarity	0.6978	NPC4958
Remote Similarity	0.6978	NPC92054
Remote Similarity	0.6976	NPC232533
Remote Similarity	0.6976	NPC243483
Remote Similarity	0.6974	NPC126284
Remote Similarity	0.6973	NPC5238
Remote Similarity	0.6973	NPC39701
Remote Similarity	0.6973	NPC207757
Remote Similarity	0.6973	NPC249797
Remote Similarity	0.6973	NPC127674
Remote Similarity	0.6973	NPC295691
Remote Similarity	0.6973	NPC172765

Drug Structure

NPD3808 OpenBabel08211704332D 29 32 0 0 1 0 0 0 0 0999 V2000 1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -3.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -3.5685 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -3.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 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 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 2 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 6 0 0 0 17 19 1 0 0 0 0 17 25 1 1 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015063
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	393.12
ALogP	1.3402
MLogP	2.78
XLogP	4.537
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	59
RO5 Violation	0