NPASS drugs

Drug Information

Drug ID:	NPD2107
Drug Name:
Molecular Formula:	C16H19O7PS
Canonical SMILES:	[O-]P(=O)(C(S(=O)(=O)[O-])CCCc1cccc(c1)Oc1ccccc1)[O-]
Standard InCHI:	InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/p-3
Standard InCHIKey:	RCGCZPXSRLLKCK-UHFFFAOYSA-K
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2107

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	329
0.1-0.2	1690
0.2-0.3	5792
0.3-0.4	8426
0.4-0.5	3274
0.5-0.6	8512
0.6-0.7	2764
0.7-0.8	103
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	0.7712	NPC475269
Intermediate Similarity	0.75	NPC326801
Intermediate Similarity	0.75	NPC470161
Intermediate Similarity	0.7402	NPC86947
Intermediate Similarity	0.7398	NPC475852
Intermediate Similarity	0.7398	NPC2682
Intermediate Similarity	0.7377	NPC245115
Intermediate Similarity	0.7377	NPC75440
Intermediate Similarity	0.736	NPC165106
Intermediate Similarity	0.7333	NPC241224
Intermediate Similarity	0.7311	NPC300166
Intermediate Similarity	0.7308	NPC472596
Intermediate Similarity	0.7295	NPC35543
Intermediate Similarity	0.728	NPC474920
Intermediate Similarity	0.7273	NPC470393
Intermediate Similarity	0.7244	NPC301321
Intermediate Similarity	0.7244	NPC51345
Intermediate Similarity	0.7244	NPC47194
Intermediate Similarity	0.7244	NPC473264
Intermediate Similarity	0.7244	NPC475815
Intermediate Similarity	0.7213	NPC113457
Intermediate Similarity	0.7203	NPC95755
Intermediate Similarity	0.7197	NPC261661
Intermediate Similarity	0.7197	NPC71090
Intermediate Similarity	0.7197	NPC188997
Intermediate Similarity	0.719	NPC38079
Intermediate Similarity	0.719	NPC474603
Intermediate Similarity	0.719	NPC108875
Intermediate Similarity	0.719	NPC12987
Intermediate Similarity	0.7188	NPC81067
Intermediate Similarity	0.7188	NPC9341
Intermediate Similarity	0.7177	NPC474272
Intermediate Similarity	0.7177	NPC82016
Intermediate Similarity	0.7176	NPC212559
Intermediate Similarity	0.7154	NPC234956
Intermediate Similarity	0.7154	NPC258171
Intermediate Similarity	0.7143	NPC280760
Intermediate Similarity	0.7143	NPC279379
Intermediate Similarity	0.7143	NPC471576
Intermediate Similarity	0.7143	NPC470887
Intermediate Similarity	0.7143	NPC261992
Intermediate Similarity	0.7132	NPC127894
Intermediate Similarity	0.7132	NPC219070
Intermediate Similarity	0.7132	NPC470759
Intermediate Similarity	0.7132	NPC471498
Intermediate Similarity	0.7132	NPC471503
Intermediate Similarity	0.7132	NPC15860
Intermediate Similarity	0.7131	NPC473855
Intermediate Similarity	0.7121	NPC127389
Intermediate Similarity	0.7121	NPC290451
Intermediate Similarity	0.712	NPC303521
Intermediate Similarity	0.7109	NPC473718
Intermediate Similarity	0.7109	NPC53906
Intermediate Similarity	0.7109	NPC283169
Intermediate Similarity	0.7107	NPC24327
Intermediate Similarity	0.7107	NPC192596
Intermediate Similarity	0.7107	NPC12870
Intermediate Similarity	0.7097	NPC201959
Intermediate Similarity	0.709	NPC114901
Intermediate Similarity	0.709	NPC48990
Intermediate Similarity	0.709	NPC94276
Intermediate Similarity	0.709	NPC140521
Intermediate Similarity	0.709	NPC109822
Intermediate Similarity	0.709	NPC293701
Intermediate Similarity	0.7077	NPC474214
Intermediate Similarity	0.7077	NPC470626
Intermediate Similarity	0.7077	NPC474040
Intermediate Similarity	0.7069	NPC321956
Intermediate Similarity	0.7068	NPC476332
Intermediate Similarity	0.7068	NPC473464
Intermediate Similarity	0.7063	NPC255068
Intermediate Similarity	0.7054	NPC69539
Intermediate Similarity	0.7054	NPC114064
Intermediate Similarity	0.7054	NPC125306
Intermediate Similarity	0.705	NPC472882
Intermediate Similarity	0.7049	NPC292792
Intermediate Similarity	0.7037	NPC133407
Intermediate Similarity	0.7037	NPC28476
Intermediate Similarity	0.7037	NPC249836
Intermediate Similarity	0.7037	NPC194519
Intermediate Similarity	0.7031	NPC276737
Intermediate Similarity	0.7031	NPC22610
Intermediate Similarity	0.7029	NPC477804
Intermediate Similarity	0.7025	NPC307425
Intermediate Similarity	0.7025	NPC51633
Intermediate Similarity	0.7023	NPC471449
Intermediate Similarity	0.7023	NPC172253
Intermediate Similarity	0.7023	NPC254625
Intermediate Similarity	0.7023	NPC98748
Intermediate Similarity	0.7023	NPC59561
Intermediate Similarity	0.7023	NPC264976
Intermediate Similarity	0.7023	NPC474320
Intermediate Similarity	0.7023	NPC51341
Intermediate Similarity	0.7023	NPC475961
Intermediate Similarity	0.7016	NPC233320
Intermediate Similarity	0.7015	NPC472888
Intermediate Similarity	0.7008	NPC165646
Intermediate Similarity	0.7	NPC69261
Intermediate Similarity	0.7	NPC187993
Intermediate Similarity	0.7	NPC238176
Intermediate Similarity	0.7	NPC293619
Intermediate Similarity	0.7	NPC33270
Intermediate Similarity	0.7	NPC474933
Remote Similarity	0.6992	NPC475839
Remote Similarity	0.6992	NPC126935
Remote Similarity	0.6992	NPC172676
Remote Similarity	0.6992	NPC312713
Remote Similarity	0.6992	NPC216929
Remote Similarity	0.6992	NPC473393
Remote Similarity	0.6992	NPC57268
Remote Similarity	0.6992	NPC65933
Remote Similarity	0.6985	NPC156854
Remote Similarity	0.6985	NPC191037
Remote Similarity	0.6985	NPC17837
Remote Similarity	0.6985	NPC178284
Remote Similarity	0.6985	NPC134431
Remote Similarity	0.6985	NPC304630
Remote Similarity	0.6985	NPC58607
Remote Similarity	0.6983	NPC71853
Remote Similarity	0.6977	NPC808
Remote Similarity	0.697	NPC165133
Remote Similarity	0.697	NPC117780
Remote Similarity	0.697	NPC227217
Remote Similarity	0.697	NPC232316
Remote Similarity	0.697	NPC471504
Remote Similarity	0.697	NPC56214
Remote Similarity	0.697	NPC242885
Remote Similarity	0.697	NPC344161
Remote Similarity	0.697	NPC473290
Remote Similarity	0.697	NPC95614
Remote Similarity	0.6963	NPC122792
Remote Similarity	0.6963	NPC61685
Remote Similarity	0.6963	NPC78446
Remote Similarity	0.6963	NPC228972
Remote Similarity	0.6953	NPC141003
Remote Similarity	0.6953	NPC303522
Remote Similarity	0.6953	NPC35344
Remote Similarity	0.6949	NPC76938
Remote Similarity	0.6949	NPC471581
Remote Similarity	0.6947	NPC277460
Remote Similarity	0.6947	NPC190514
Remote Similarity	0.6947	NPC283616
Remote Similarity	0.6942	NPC107101
Remote Similarity	0.6935	NPC30416
Remote Similarity	0.6934	NPC41706
Remote Similarity	0.6934	NPC319625
Remote Similarity	0.6934	NPC474119
Remote Similarity	0.6934	NPC147821
Remote Similarity	0.6934	NPC98745
Remote Similarity	0.6934	NPC111247
Remote Similarity	0.6934	NPC470699
Remote Similarity	0.6934	NPC183181
Remote Similarity	0.6934	NPC210355
Remote Similarity	0.6934	NPC292056
Remote Similarity	0.6934	NPC163332
Remote Similarity	0.6934	NPC118787
Remote Similarity	0.6929	NPC266932
Remote Similarity	0.6929	NPC55300
Remote Similarity	0.6923	NPC150624
Remote Similarity	0.6923	NPC123948
Remote Similarity	0.6923	NPC316062
Remote Similarity	0.6923	NPC141090
Remote Similarity	0.6917	NPC322569
Remote Similarity	0.6917	NPC218753
Remote Similarity	0.6917	NPC207613
Remote Similarity	0.6912	NPC3221
Remote Similarity	0.6912	NPC87113
Remote Similarity	0.6911	NPC283546
Remote Similarity	0.6899	NPC180508
Remote Similarity	0.6899	NPC228287
Remote Similarity	0.6899	NPC87563
Remote Similarity	0.6897	NPC259134
Remote Similarity	0.6897	NPC8002
Remote Similarity	0.6897	NPC177844
Remote Similarity	0.6897	NPC99886
Remote Similarity	0.6894	NPC184302
Remote Similarity	0.6894	NPC32152
Remote Similarity	0.6894	NPC85895
Remote Similarity	0.6894	NPC281298
Remote Similarity	0.6894	NPC137294
Remote Similarity	0.6894	NPC310338
Remote Similarity	0.6891	NPC32714
Remote Similarity	0.6889	NPC317769
Remote Similarity	0.6889	NPC31344
Remote Similarity	0.6889	NPC320287
Remote Similarity	0.6885	NPC310905
Remote Similarity	0.6885	NPC12714
Remote Similarity	0.6884	NPC226661
Remote Similarity	0.6884	NPC210674
Remote Similarity	0.6884	NPC72529
Remote Similarity	0.6884	NPC31707
Remote Similarity	0.688	NPC157473
Remote Similarity	0.688	NPC151530
Remote Similarity	0.687	NPC25648
Remote Similarity	0.687	NPC280001
Remote Similarity	0.687	NPC185738
Remote Similarity	0.6866	NPC477886
Remote Similarity	0.6866	NPC470212
Remote Similarity	0.6866	NPC312675
Remote Similarity	0.6866	NPC80241

Drug Structure

NPD2107 OpenBabel08211701392D 25 26 0 0 1 0 0 0 0 0999 V2000 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 22 25 2 0 0 0 0 M CHG 3 17 -1 18 -1 20 -1 M END $$$$

External Identifiers

TTD	DNC009027
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16730264
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.04
ALogP	-3.7343
MLogP	2.23
XLogP	2.957
HDA	6
HBD	0
Rotatable Bonds	11
TPSA	147.81
RO5 Violation	0