NPASS drugs

Drug Information

Drug ID:	NPD497
Drug Name:	Menadiol Diphosphoric Acid
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)
Standard InCHIKey:	JTNHOVZOOVVGHI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD497

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	262
0.1-0.2	1523
0.2-0.3	3718
0.3-0.4	9688
0.4-0.5	4196
0.5-0.6	8609
0.6-0.7	2527
0.7-0.8	354
0.8-0.85	13
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	0.8364	NPC272029
Intermediate Similarity	0.8364	NPC238696
Intermediate Similarity	0.8273	NPC233827
Intermediate Similarity	0.8214	NPC54765
Intermediate Similarity	0.8205	NPC283169
Intermediate Similarity	0.8158	NPC58865
Intermediate Similarity	0.8103	NPC46940
Intermediate Similarity	0.807	NPC95344
Intermediate Similarity	0.8053	NPC67250
Intermediate Similarity	0.8018	NPC12221
Intermediate Similarity	0.8017	NPC95716
Intermediate Similarity	0.8017	NPC151537
Intermediate Similarity	0.8	NPC314187
Intermediate Similarity	0.7966	NPC249270
Intermediate Similarity	0.7965	NPC117115
Intermediate Similarity	0.7951	NPC277798
Intermediate Similarity	0.7951	NPC100108
Intermediate Similarity	0.7949	NPC302371
Intermediate Similarity	0.7931	NPC132720
Intermediate Similarity	0.7917	NPC299180
Intermediate Similarity	0.7909	NPC156313
Intermediate Similarity	0.7881	NPC715
Intermediate Similarity	0.7876	NPC475580
Intermediate Similarity	0.7863	NPC469912
Intermediate Similarity	0.7863	NPC470770
Intermediate Similarity	0.7863	NPC77772
Intermediate Similarity	0.7863	NPC266937
Intermediate Similarity	0.7826	NPC320439
Intermediate Similarity	0.7826	NPC151477
Intermediate Similarity	0.7815	NPC195922
Intermediate Similarity	0.7807	NPC138942
Intermediate Similarity	0.7807	NPC47284
Intermediate Similarity	0.7805	NPC129176
Intermediate Similarity	0.7805	NPC212559
Intermediate Similarity	0.7797	NPC177962
Intermediate Similarity	0.7797	NPC62867
Intermediate Similarity	0.7788	NPC108497
Intermediate Similarity	0.7788	NPC168393
Intermediate Similarity	0.7788	NPC269212
Intermediate Similarity	0.7787	NPC151197
Intermediate Similarity	0.7739	NPC53740
Intermediate Similarity	0.7739	NPC21594
Intermediate Similarity	0.7731	NPC322239
Intermediate Similarity	0.7719	NPC288411
Intermediate Similarity	0.7705	NPC63010
Intermediate Similarity	0.7699	NPC477685
Intermediate Similarity	0.7698	NPC61685
Intermediate Similarity	0.7667	NPC471534
Intermediate Similarity	0.7658	NPC312132
Intermediate Similarity	0.7658	NPC259512
Intermediate Similarity	0.7647	NPC250323
Intermediate Similarity	0.7642	NPC176893
Intermediate Similarity	0.7636	NPC245187
Intermediate Similarity	0.7632	NPC168829
Intermediate Similarity	0.7627	NPC296683
Intermediate Similarity	0.7623	NPC470760
Intermediate Similarity	0.7611	NPC48730
Intermediate Similarity	0.7611	NPC129373
Intermediate Similarity	0.7611	NPC72729
Intermediate Similarity	0.7611	NPC174911
Intermediate Similarity	0.7611	NPC248396
Intermediate Similarity	0.7607	NPC11554
Intermediate Similarity	0.7603	NPC232165
Intermediate Similarity	0.7589	NPC79241
Intermediate Similarity	0.7589	NPC152097
Intermediate Similarity	0.7589	NPC32674
Intermediate Similarity	0.7589	NPC6597
Intermediate Similarity	0.7586	NPC155072
Intermediate Similarity	0.7565	NPC475225
Intermediate Similarity	0.7563	NPC260323
Intermediate Similarity	0.7563	NPC176279
Intermediate Similarity	0.7545	NPC271440
Intermediate Similarity	0.7545	NPC29373
Intermediate Similarity	0.7544	NPC80800
Intermediate Similarity	0.7541	NPC115808
Intermediate Similarity	0.7541	NPC469663
Intermediate Similarity	0.7541	NPC141001
Intermediate Similarity	0.7541	NPC261973
Intermediate Similarity	0.7541	NPC92
Intermediate Similarity	0.7522	NPC299762
Intermediate Similarity	0.7522	NPC33675
Intermediate Similarity	0.7522	NPC260775
Intermediate Similarity	0.7521	NPC107240
Intermediate Similarity	0.75	NPC471179
Intermediate Similarity	0.748	NPC477136
Intermediate Similarity	0.748	NPC25648
Intermediate Similarity	0.7479	NPC141782
Intermediate Similarity	0.7479	NPC224870
Intermediate Similarity	0.7479	NPC13482
Intermediate Similarity	0.7478	NPC471228
Intermediate Similarity	0.7478	NPC235762
Intermediate Similarity	0.7459	NPC192948
Intermediate Similarity	0.7459	NPC84999
Intermediate Similarity	0.7459	NPC35797
Intermediate Similarity	0.7459	NPC246760
Intermediate Similarity	0.7459	NPC469719
Intermediate Similarity	0.7458	NPC174981
Intermediate Similarity	0.7458	NPC262365
Intermediate Similarity	0.7458	NPC233835
Intermediate Similarity	0.7456	NPC130756
Intermediate Similarity	0.7456	NPC12931
Intermediate Similarity	0.7456	NPC70677
Intermediate Similarity	0.7455	NPC231150
Intermediate Similarity	0.744	NPC318581
Intermediate Similarity	0.744	NPC477037
Intermediate Similarity	0.744	NPC325544
Intermediate Similarity	0.7438	NPC117846
Intermediate Similarity	0.7438	NPC321589
Intermediate Similarity	0.7436	NPC469913
Intermediate Similarity	0.7436	NPC30416
Intermediate Similarity	0.7434	NPC475078
Intermediate Similarity	0.7419	NPC328694
Intermediate Similarity	0.7417	NPC224527
Intermediate Similarity	0.7417	NPC308689
Intermediate Similarity	0.7417	NPC54373
Intermediate Similarity	0.7414	NPC254965
Intermediate Similarity	0.7414	NPC327811
Intermediate Similarity	0.7414	NPC323810
Intermediate Similarity	0.7411	NPC274678
Intermediate Similarity	0.7402	NPC176208
Intermediate Similarity	0.7398	NPC308828
Intermediate Similarity	0.7398	NPC308311
Intermediate Similarity	0.7398	NPC38893
Intermediate Similarity	0.7398	NPC471668
Intermediate Similarity	0.7398	NPC219112
Intermediate Similarity	0.7398	NPC477137
Intermediate Similarity	0.7395	NPC19808
Intermediate Similarity	0.7395	NPC202647
Intermediate Similarity	0.7395	NPC33728
Intermediate Similarity	0.7391	NPC252105
Intermediate Similarity	0.7381	NPC45663
Intermediate Similarity	0.7377	NPC268160
Intermediate Similarity	0.7377	NPC12656
Intermediate Similarity	0.7373	NPC474352
Intermediate Similarity	0.7373	NPC66834
Intermediate Similarity	0.736	NPC323074
Intermediate Similarity	0.736	NPC469644
Intermediate Similarity	0.736	NPC121866
Intermediate Similarity	0.7355	NPC43525
Intermediate Similarity	0.7348	NPC31539
Intermediate Similarity	0.7339	NPC172219
Intermediate Similarity	0.7339	NPC304510
Intermediate Similarity	0.7333	NPC44732
Intermediate Similarity	0.7333	NPC208229
Intermediate Similarity	0.7323	NPC48623
Intermediate Similarity	0.7323	NPC168707
Intermediate Similarity	0.7321	NPC76938
Intermediate Similarity	0.7321	NPC128062
Intermediate Similarity	0.7317	NPC147179
Intermediate Similarity	0.7311	NPC169450
Intermediate Similarity	0.7311	NPC279887
Intermediate Similarity	0.7311	NPC68260
Intermediate Similarity	0.7304	NPC130103
Intermediate Similarity	0.7304	NPC211885
Intermediate Similarity	0.7302	NPC475245
Intermediate Similarity	0.7302	NPC103916
Intermediate Similarity	0.7295	NPC23804
Intermediate Similarity	0.7295	NPC261343
Intermediate Similarity	0.7295	NPC263753
Intermediate Similarity	0.7293	NPC85342
Intermediate Similarity	0.7293	NPC205992
Intermediate Similarity	0.7288	NPC271274
Intermediate Similarity	0.7288	NPC310456
Intermediate Similarity	0.7287	NPC224342
Intermediate Similarity	0.7281	NPC77492
Intermediate Similarity	0.728	NPC471671
Intermediate Similarity	0.728	NPC469609
Intermediate Similarity	0.7273	NPC165770
Intermediate Similarity	0.7273	NPC4493
Intermediate Similarity	0.7273	NPC225679
Intermediate Similarity	0.7273	NPC470723
Intermediate Similarity	0.7273	NPC476632
Intermediate Similarity	0.7266	NPC71094
Intermediate Similarity	0.7266	NPC473464
Intermediate Similarity	0.7266	NPC476332
Intermediate Similarity	0.7266	NPC297057
Intermediate Similarity	0.7265	NPC241224
Intermediate Similarity	0.7265	NPC102216
Intermediate Similarity	0.7258	NPC312105
Intermediate Similarity	0.7257	NPC8392
Intermediate Similarity	0.7257	NPC32714
Intermediate Similarity	0.7257	NPC222146
Intermediate Similarity	0.725	NPC26013
Intermediate Similarity	0.725	NPC473524
Intermediate Similarity	0.725	NPC282855
Intermediate Similarity	0.7244	NPC259703
Intermediate Similarity	0.7244	NPC241001
Intermediate Similarity	0.7244	NPC32322
Intermediate Similarity	0.7241	NPC51015
Intermediate Similarity	0.7236	NPC470837
Intermediate Similarity	0.7236	NPC473137
Intermediate Similarity	0.7232	NPC55903
Intermediate Similarity	0.7222	NPC93071
Intermediate Similarity	0.7222	NPC126002
Intermediate Similarity	0.7217	NPC252821
Intermediate Similarity	0.7217	NPC122005
Intermediate Similarity	0.7217	NPC92730
Intermediate Similarity	0.7213	NPC166995
Intermediate Similarity	0.7213	NPC286222
Intermediate Similarity	0.7213	NPC98372

Drug Structure

NPD497 OpenBabel08201723202D 25 26 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 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 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 0 0 0 0 0 0 0 0 0 0 0 5.0000 3.4641 0.0000 O 0 0 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 4.3301 0.0000 H 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 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 25 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 END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	334.00
ALogP	-0.1502
MLogP	1.57
XLogP	-0.022
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	153.14
RO5 Violation	0