NPASS drugs

Drug Information

Drug ID:	NPD3863
Drug Name:
Molecular Formula:	C20H20FNO4
Canonical SMILES:	Fc1ccc(cc1)C(=O)N[C@H]1c2cc(ccc2OC([C@@H]1O)(C)C)C(=O)C
Standard InCHI:	InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
Standard InCHIKey:	RCLXAPJEFHPYEG-ZWKOTPCHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3863

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	182
0.1-0.2	971
0.2-0.3	2911
0.3-0.4	8482
0.4-0.5	4013
0.5-0.6	7848
0.6-0.7	6326
0.7-0.8	157
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	0.7716	NPC257266
Intermediate Similarity	0.7677	NPC257728
Intermediate Similarity	0.7654	NPC469479
Intermediate Similarity	0.7638	NPC153365
Intermediate Similarity	0.7581	NPC327005
Intermediate Similarity	0.7569	NPC469505
Intermediate Similarity	0.746	NPC235194
Intermediate Similarity	0.7425	NPC266425
Intermediate Similarity	0.7396	NPC283207
Intermediate Similarity	0.7341	NPC184053
Intermediate Similarity	0.734	NPC222524
Intermediate Similarity	0.7318	NPC244577
Intermediate Similarity	0.7318	NPC472422
Intermediate Similarity	0.7318	NPC263384
Intermediate Similarity	0.7318	NPC472420
Intermediate Similarity	0.7318	NPC471676
Intermediate Similarity	0.7308	NPC158900
Intermediate Similarity	0.7302	NPC121400
Intermediate Similarity	0.7273	NPC129578
Intermediate Similarity	0.7268	NPC153631
Intermediate Similarity	0.726	NPC82056
Intermediate Similarity	0.7246	NPC38964
Intermediate Similarity	0.7245	NPC469816
Intermediate Similarity	0.7245	NPC469815
Intermediate Similarity	0.7238	NPC223701
Intermediate Similarity	0.7238	NPC472583
Intermediate Similarity	0.7238	NPC7989
Intermediate Similarity	0.7225	NPC204546
Intermediate Similarity	0.7222	NPC471677
Intermediate Similarity	0.7198	NPC477530
Intermediate Similarity	0.7198	NPC477958
Intermediate Similarity	0.7191	NPC14875
Intermediate Similarity	0.7182	NPC475790
Intermediate Similarity	0.7182	NPC473996
Intermediate Similarity	0.7182	NPC243171
Intermediate Similarity	0.7182	NPC35567
Intermediate Similarity	0.7182	NPC171651
Intermediate Similarity	0.7175	NPC474044
Intermediate Similarity	0.7172	NPC24228
Intermediate Similarity	0.7159	NPC17760
Intermediate Similarity	0.7151	NPC231163
Intermediate Similarity	0.7151	NPC318591
Intermediate Similarity	0.7143	NPC469405
Intermediate Similarity	0.7143	NPC293286
Intermediate Similarity	0.7136	NPC315351
Intermediate Similarity	0.7136	NPC316412
Intermediate Similarity	0.7135	NPC474302
Intermediate Similarity	0.7135	NPC473562
Intermediate Similarity	0.7128	NPC469437
Intermediate Similarity	0.7127	NPC474772
Intermediate Similarity	0.7127	NPC474744
Intermediate Similarity	0.7127	NPC472580
Intermediate Similarity	0.7127	NPC254412
Intermediate Similarity	0.7127	NPC472636
Intermediate Similarity	0.7127	NPC262039
Intermediate Similarity	0.7127	NPC278476
Intermediate Similarity	0.7127	NPC319910
Intermediate Similarity	0.7127	NPC262038
Intermediate Similarity	0.7127	NPC472423
Intermediate Similarity	0.7127	NPC474021
Intermediate Similarity	0.7127	NPC474023
Intermediate Similarity	0.7121	NPC125924
Intermediate Similarity	0.7121	NPC477258
Intermediate Similarity	0.712	NPC309692
Intermediate Similarity	0.712	NPC135006
Intermediate Similarity	0.7114	NPC316164
Intermediate Similarity	0.7111	NPC472628
Intermediate Similarity	0.7111	NPC89442
Intermediate Similarity	0.7108	NPC141739
Intermediate Similarity	0.7108	NPC136112
Intermediate Similarity	0.7108	NPC320242
Intermediate Similarity	0.7107	NPC94499
Intermediate Similarity	0.7104	NPC304207
Intermediate Similarity	0.7104	NPC48579
Intermediate Similarity	0.7104	NPC217706
Intermediate Similarity	0.7104	NPC207809
Intermediate Similarity	0.7104	NPC470681
Intermediate Similarity	0.7104	NPC259710
Intermediate Similarity	0.7095	NPC472627
Intermediate Similarity	0.709	NPC227683
Intermediate Similarity	0.7088	NPC150123
Intermediate Similarity	0.7088	NPC216035
Intermediate Similarity	0.7088	NPC244583
Intermediate Similarity	0.7088	NPC31627
Intermediate Similarity	0.7088	NPC285623
Intermediate Similarity	0.7088	NPC138288
Intermediate Similarity	0.7088	NPC476238
Intermediate Similarity	0.7088	NPC56232
Intermediate Similarity	0.7088	NPC217149
Intermediate Similarity	0.7088	NPC327269
Intermediate Similarity	0.7088	NPC161881
Intermediate Similarity	0.7088	NPC477957
Intermediate Similarity	0.7088	NPC10807
Intermediate Similarity	0.7087	NPC197125
Intermediate Similarity	0.7079	NPC124780
Intermediate Similarity	0.7079	NPC87486
Intermediate Similarity	0.7077	NPC329790
Intermediate Similarity	0.7077	NPC162694
Intermediate Similarity	0.7077	NPC169387
Intermediate Similarity	0.7077	NPC477259
Intermediate Similarity	0.7072	NPC105136
Intermediate Similarity	0.7072	NPC472421
Intermediate Similarity	0.7067	NPC217903
Intermediate Similarity	0.7065	NPC261012
Intermediate Similarity	0.7065	NPC215917
Intermediate Similarity	0.7065	NPC20530
Intermediate Similarity	0.7065	NPC10754
Intermediate Similarity	0.7065	NPC78492
Intermediate Similarity	0.7065	NPC314738
Intermediate Similarity	0.7065	NPC208152
Intermediate Similarity	0.7065	NPC109403
Intermediate Similarity	0.705	NPC83019
Intermediate Similarity	0.7049	NPC248793
Intermediate Similarity	0.7049	NPC180301
Intermediate Similarity	0.7049	NPC88983
Intermediate Similarity	0.7048	NPC314914
Intermediate Similarity	0.7048	NPC328856
Intermediate Similarity	0.7048	NPC478047
Intermediate Similarity	0.7048	NPC180210
Intermediate Similarity	0.7048	NPC478046
Intermediate Similarity	0.7048	NPC321226
Intermediate Similarity	0.7043	NPC471976
Intermediate Similarity	0.7041	NPC208890
Intermediate Similarity	0.7039	NPC316769
Intermediate Similarity	0.7039	NPC472629
Intermediate Similarity	0.7033	NPC209846
Intermediate Similarity	0.7033	NPC477564
Intermediate Similarity	0.7033	NPC477897
Intermediate Similarity	0.7033	NPC471675
Intermediate Similarity	0.7033	NPC2295
Intermediate Similarity	0.7033	NPC289774
Intermediate Similarity	0.7033	NPC328740
Intermediate Similarity	0.7024	NPC157958
Intermediate Similarity	0.7024	NPC314596
Intermediate Similarity	0.7019	NPC116178
Intermediate Similarity	0.7017	NPC104172
Intermediate Similarity	0.7017	NPC119669
Intermediate Similarity	0.7017	NPC88886
Intermediate Similarity	0.7014	NPC316368
Intermediate Similarity	0.7014	NPC284236
Intermediate Similarity	0.7011	NPC111341
Intermediate Similarity	0.7011	NPC304745
Intermediate Similarity	0.7011	NPC160747
Intermediate Similarity	0.701	NPC315542
Intermediate Similarity	0.7005	NPC35345
Intermediate Similarity	0.7005	NPC3629
Intermediate Similarity	0.7	NPC85773
Intermediate Similarity	0.7	NPC204580
Intermediate Similarity	0.7	NPC473133
Intermediate Similarity	0.7	NPC478048
Intermediate Similarity	0.7	NPC470670
Intermediate Similarity	0.7	NPC91902
Intermediate Similarity	0.7	NPC51070
Intermediate Similarity	0.7	NPC67978
Intermediate Similarity	0.7	NPC222298
Intermediate Similarity	0.7	NPC47388
Intermediate Similarity	0.7	NPC303581
Remote Similarity	0.6995	NPC256141
Remote Similarity	0.6995	NPC99723
Remote Similarity	0.6995	NPC210597
Remote Similarity	0.6985	NPC264938
Remote Similarity	0.6983	NPC209040
Remote Similarity	0.6983	NPC470890
Remote Similarity	0.6982	NPC283079
Remote Similarity	0.6979	NPC35680
Remote Similarity	0.6978	NPC177308
Remote Similarity	0.6978	NPC124478
Remote Similarity	0.6978	NPC61258
Remote Similarity	0.6976	NPC314946
Remote Similarity	0.6976	NPC126211
Remote Similarity	0.6968	NPC474034
Remote Similarity	0.6968	NPC474033
Remote Similarity	0.6968	NPC195392
Remote Similarity	0.6966	NPC147145
Remote Similarity	0.6961	NPC10097
Remote Similarity	0.6959	NPC97870
Remote Similarity	0.6959	NPC307123
Remote Similarity	0.6959	NPC247018
Remote Similarity	0.6957	NPC100134
Remote Similarity	0.6957	NPC326592
Remote Similarity	0.6957	NPC244250
Remote Similarity	0.6957	NPC209760
Remote Similarity	0.6957	NPC112701
Remote Similarity	0.6957	NPC236756
Remote Similarity	0.6957	NPC311579
Remote Similarity	0.6957	NPC20907
Remote Similarity	0.6957	NPC268193
Remote Similarity	0.6957	NPC109594
Remote Similarity	0.6954	NPC471316
Remote Similarity	0.6952	NPC475784
Remote Similarity	0.695	NPC33256
Remote Similarity	0.6948	NPC170101
Remote Similarity	0.6943	NPC329816
Remote Similarity	0.6941	NPC939
Remote Similarity	0.694	NPC471229
Remote Similarity	0.6935	NPC23817
Remote Similarity	0.6935	NPC291508
Remote Similarity	0.6935	NPC78071
Remote Similarity	0.6935	NPC27337
Remote Similarity	0.6935	NPC474055

Drug Structure

NPD3863 OpenBabel08211704332D 28 30 0 0 1 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 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 -0.0000 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 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -6.9282 3.0000 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 0.8660 4.5000 0.0000 O 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 -3.4641 -0.0000 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 -2.5981 2.5000 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 11 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 12 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 23 2 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 18 20 1 0 0 0 0 18 24 1 6 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004288
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.14
ALogP	-0.5301
MLogP	3
XLogP	3.576
HDA	4
HBD	2
Rotatable Bonds	9
TPSA	75.63
RO5 Violation	0