NPASS drugs

Drug Information

Drug ID:	NPD498
Drug Name:
Molecular Formula:	C11H12O8P2
Canonical SMILES:	Cc1cc(OP(=O)([O-])[O-])c2c(c1OP(=O)([O-])[O-])cccc2
Standard InCHI:	InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)/p-4
Standard InCHIKey:	JTNHOVZOOVVGHI-UHFFFAOYSA-J
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD498

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	301
0.1-0.2	1615
0.2-0.3	3863
0.3-0.4	9755
0.4-0.5	4126
0.5-0.6	8641
0.6-0.7	2296
0.7-0.8	286
0.8-0.85	7
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	0.8276	NPC283169
Intermediate Similarity	0.8273	NPC238696
Intermediate Similarity	0.8273	NPC272029
Intermediate Similarity	0.8182	NPC233827
Intermediate Similarity	0.8125	NPC54765
Intermediate Similarity	0.807	NPC58865
Intermediate Similarity	0.8017	NPC46940
Intermediate Similarity	0.7982	NPC95344
Intermediate Similarity	0.7965	NPC67250
Intermediate Similarity	0.7931	NPC95716
Intermediate Similarity	0.7931	NPC151537
Intermediate Similarity	0.7928	NPC12221
Intermediate Similarity	0.7913	NPC314187
Intermediate Similarity	0.7881	NPC249270
Intermediate Similarity	0.7876	NPC117115
Intermediate Similarity	0.7869	NPC212559
Intermediate Similarity	0.7869	NPC277798
Intermediate Similarity	0.7869	NPC100108
Intermediate Similarity	0.7863	NPC302371
Intermediate Similarity	0.7845	NPC132720
Intermediate Similarity	0.7833	NPC299180
Intermediate Similarity	0.7818	NPC156313
Intermediate Similarity	0.7797	NPC715
Intermediate Similarity	0.7788	NPC475580
Intermediate Similarity	0.7778	NPC77772
Intermediate Similarity	0.7778	NPC470770
Intermediate Similarity	0.7778	NPC469912
Intermediate Similarity	0.7778	NPC266937
Intermediate Similarity	0.7739	NPC151477
Intermediate Similarity	0.7739	NPC320439
Intermediate Similarity	0.7731	NPC195922
Intermediate Similarity	0.7724	NPC129176
Intermediate Similarity	0.7719	NPC47284
Intermediate Similarity	0.7719	NPC138942
Intermediate Similarity	0.7712	NPC62867
Intermediate Similarity	0.7712	NPC177962
Intermediate Similarity	0.7705	NPC151197
Intermediate Similarity	0.7699	NPC168393
Intermediate Similarity	0.7699	NPC269212
Intermediate Similarity	0.7699	NPC108497
Intermediate Similarity	0.7652	NPC21594
Intermediate Similarity	0.7652	NPC53740
Intermediate Similarity	0.7647	NPC322239
Intermediate Similarity	0.7632	NPC288411
Intermediate Similarity	0.7623	NPC63010
Intermediate Similarity	0.7619	NPC61685
Intermediate Similarity	0.7611	NPC477685
Intermediate Similarity	0.7583	NPC471534
Intermediate Similarity	0.7568	NPC312132
Intermediate Similarity	0.7568	NPC259512
Intermediate Similarity	0.7563	NPC250323
Intermediate Similarity	0.7561	NPC176893
Intermediate Similarity	0.7545	NPC245187
Intermediate Similarity	0.7544	NPC168829
Intermediate Similarity	0.7542	NPC296683
Intermediate Similarity	0.7541	NPC470760
Intermediate Similarity	0.7541	NPC25648
Intermediate Similarity	0.7522	NPC48730
Intermediate Similarity	0.7522	NPC129373
Intermediate Similarity	0.7522	NPC174911
Intermediate Similarity	0.7522	NPC248396
Intermediate Similarity	0.7522	NPC72729
Intermediate Similarity	0.7521	NPC232165
Intermediate Similarity	0.7521	NPC11554
Intermediate Similarity	0.75	NPC32674
Intermediate Similarity	0.75	NPC155072
Intermediate Similarity	0.75	NPC79241
Intermediate Similarity	0.75	NPC6597
Intermediate Similarity	0.75	NPC30416
Intermediate Similarity	0.75	NPC152097
Intermediate Similarity	0.7479	NPC260323
Intermediate Similarity	0.7479	NPC176279
Intermediate Similarity	0.7478	NPC475225
Intermediate Similarity	0.7459	NPC469663
Intermediate Similarity	0.7459	NPC261973
Intermediate Similarity	0.7459	NPC115808
Intermediate Similarity	0.7459	NPC141001
Intermediate Similarity	0.7459	NPC92
Intermediate Similarity	0.7456	NPC80800
Intermediate Similarity	0.7455	NPC271440
Intermediate Similarity	0.7455	NPC29373
Intermediate Similarity	0.7438	NPC107240
Intermediate Similarity	0.7434	NPC260775
Intermediate Similarity	0.7434	NPC33675
Intermediate Similarity	0.7434	NPC299762
Intermediate Similarity	0.7417	NPC471179
Intermediate Similarity	0.7398	NPC477136
Intermediate Similarity	0.7395	NPC13482
Intermediate Similarity	0.7395	NPC141782
Intermediate Similarity	0.7395	NPC224870
Intermediate Similarity	0.7391	NPC235762
Intermediate Similarity	0.7391	NPC471228
Intermediate Similarity	0.7377	NPC469719
Intermediate Similarity	0.7377	NPC192948
Intermediate Similarity	0.7377	NPC246760
Intermediate Similarity	0.7377	NPC35797
Intermediate Similarity	0.7377	NPC84999
Intermediate Similarity	0.7373	NPC233835
Intermediate Similarity	0.7373	NPC174981
Intermediate Similarity	0.7373	NPC262365
Intermediate Similarity	0.7368	NPC130756
Intermediate Similarity	0.7368	NPC70677
Intermediate Similarity	0.7368	NPC12931
Intermediate Similarity	0.7364	NPC231150
Intermediate Similarity	0.736	NPC477037
Intermediate Similarity	0.736	NPC325544
Intermediate Similarity	0.736	NPC318581
Intermediate Similarity	0.7355	NPC117846
Intermediate Similarity	0.7355	NPC321589
Intermediate Similarity	0.735	NPC469913
Intermediate Similarity	0.7345	NPC475078
Intermediate Similarity	0.7339	NPC328694
Intermediate Similarity	0.7333	NPC308689
Intermediate Similarity	0.7333	NPC224527
Intermediate Similarity	0.7333	NPC54373
Intermediate Similarity	0.7333	NPC470723
Intermediate Similarity	0.7328	NPC327811
Intermediate Similarity	0.7328	NPC323810
Intermediate Similarity	0.7328	NPC241224
Intermediate Similarity	0.7328	NPC254965
Intermediate Similarity	0.7323	NPC176208
Intermediate Similarity	0.7323	NPC473464
Intermediate Similarity	0.7323	NPC476332
Intermediate Similarity	0.7321	NPC274678
Intermediate Similarity	0.7317	NPC219112
Intermediate Similarity	0.7317	NPC308828
Intermediate Similarity	0.7317	NPC308311
Intermediate Similarity	0.7317	NPC312105
Intermediate Similarity	0.7317	NPC471668
Intermediate Similarity	0.7317	NPC38893
Intermediate Similarity	0.7317	NPC477137
Intermediate Similarity	0.7311	NPC33728
Intermediate Similarity	0.7311	NPC19808
Intermediate Similarity	0.7311	NPC202647
Intermediate Similarity	0.7304	NPC252105
Intermediate Similarity	0.7302	NPC45663
Intermediate Similarity	0.7295	NPC12656
Intermediate Similarity	0.7295	NPC268160
Intermediate Similarity	0.7288	NPC66834
Intermediate Similarity	0.7288	NPC474352
Intermediate Similarity	0.728	NPC469644
Intermediate Similarity	0.728	NPC323074
Intermediate Similarity	0.728	NPC121866
Intermediate Similarity	0.7273	NPC43525
Intermediate Similarity	0.7273	NPC31539
Intermediate Similarity	0.7258	NPC304510
Intermediate Similarity	0.7258	NPC172219
Intermediate Similarity	0.725	NPC44732
Intermediate Similarity	0.725	NPC208229
Intermediate Similarity	0.7244	NPC48623
Intermediate Similarity	0.7244	NPC168707
Intermediate Similarity	0.7241	NPC24327
Intermediate Similarity	0.7241	NPC12870
Intermediate Similarity	0.7236	NPC147179
Intermediate Similarity	0.7232	NPC76938
Intermediate Similarity	0.7232	NPC128062
Intermediate Similarity	0.7227	NPC169450
Intermediate Similarity	0.7227	NPC279887
Intermediate Similarity	0.7227	NPC68260
Intermediate Similarity	0.7222	NPC475245
Intermediate Similarity	0.7222	NPC103916
Intermediate Similarity	0.7218	NPC205992
Intermediate Similarity	0.7218	NPC85342
Intermediate Similarity	0.7217	NPC211885
Intermediate Similarity	0.7217	NPC130103
Intermediate Similarity	0.7213	NPC23804
Intermediate Similarity	0.7213	NPC263753
Intermediate Similarity	0.7213	NPC261343
Intermediate Similarity	0.7209	NPC224342
Intermediate Similarity	0.7203	NPC271274
Intermediate Similarity	0.7203	NPC310456
Intermediate Similarity	0.72	NPC469609
Intermediate Similarity	0.72	NPC471671
Intermediate Similarity	0.7193	NPC77492
Intermediate Similarity	0.719	NPC4493
Intermediate Similarity	0.719	NPC225679
Intermediate Similarity	0.719	NPC165770
Intermediate Similarity	0.719	NPC476632
Intermediate Similarity	0.7188	NPC297057
Intermediate Similarity	0.7188	NPC71094
Intermediate Similarity	0.7179	NPC102216
Intermediate Similarity	0.7168	NPC32714
Intermediate Similarity	0.7168	NPC8392
Intermediate Similarity	0.7168	NPC222146
Intermediate Similarity	0.7167	NPC282855
Intermediate Similarity	0.7167	NPC473524
Intermediate Similarity	0.7167	NPC26013
Intermediate Similarity	0.7165	NPC32322
Intermediate Similarity	0.7165	NPC259703
Intermediate Similarity	0.7165	NPC241001
Intermediate Similarity	0.7155	NPC300166
Intermediate Similarity	0.7155	NPC51015
Intermediate Similarity	0.7154	NPC473137
Intermediate Similarity	0.7154	NPC470837
Intermediate Similarity	0.7154	NPC232387
Intermediate Similarity	0.7143	NPC55903
Intermediate Similarity	0.7143	NPC126002
Intermediate Similarity	0.7143	NPC93071
Intermediate Similarity	0.7131	NPC166995
Intermediate Similarity	0.7131	NPC286222

Drug Structure

NPD498 OpenBabel08201723202D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 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 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 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 0.8660 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 -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 4.0000 2.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0000 3.4641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0000 4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 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 4.0000 3.4641 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M CHG 4 12 -1 13 -1 15 -1 16 -1 M END $$$$

External Identifiers

TTD	DIB006578
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.97
ALogP	-2.8614
MLogP	1.57
XLogP	-0.022
HDA	6
HBD	0
Rotatable Bonds	9
TPSA	164.46
RO5 Violation	0