NPASS drugs

Drug Information

Drug ID:	NPD9061
Drug Name:
Molecular Formula:	C6H15O15P3
Canonical SMILES:	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O
Standard InCHI:	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1
Standard InCHIKey:	MMWCIQZXVOZEGG-XJTPDSDZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9061

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	827
0.1-0.2	9162
0.2-0.3	15170
0.3-0.4	5082
0.4-0.5	488
0.5-0.6	97
0.6-0.7	34
0.7-0.8	16
0.8-0.85	5
0.85-0.9	2
0.9-0.95	5
0.95-1	2

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
High Similarity	1.0	NPC61270
High Similarity	1.0	NPC325822
High Similarity	0.9375	NPC325153
High Similarity	0.9375	NPC278465
High Similarity	0.9375	NPC322803
High Similarity	0.9375	NPC321102
High Similarity	0.913	NPC314613
High Similarity	0.8542	NPC188428
High Similarity	0.8542	NPC318700
Intermediate Similarity	0.8222	NPC88278
Intermediate Similarity	0.8222	NPC227707
Intermediate Similarity	0.8222	NPC99573
Intermediate Similarity	0.8222	NPC102981
Intermediate Similarity	0.8222	NPC111882
Intermediate Similarity	0.7857	NPC174485
Intermediate Similarity	0.7551	NPC207656
Intermediate Similarity	0.7551	NPC107091
Intermediate Similarity	0.7547	NPC103672
Intermediate Similarity	0.7547	NPC320043
Intermediate Similarity	0.7407	NPC314821
Intermediate Similarity	0.7407	NPC317626
Intermediate Similarity	0.7407	NPC317501
Intermediate Similarity	0.7358	NPC329095
Intermediate Similarity	0.7255	NPC88638
Intermediate Similarity	0.7111	NPC192065
Intermediate Similarity	0.7111	NPC86412
Intermediate Similarity	0.7111	NPC325034
Intermediate Similarity	0.7111	NPC293908
Intermediate Similarity	0.7111	NPC66052
Intermediate Similarity	0.7018	NPC3547
Remote Similarity	0.6735	NPC266553
Remote Similarity	0.6667	NPC321873
Remote Similarity	0.6545	NPC322158
Remote Similarity	0.6545	NPC329128
Remote Similarity	0.6444	NPC197207
Remote Similarity	0.6444	NPC321170
Remote Similarity	0.6444	NPC149070
Remote Similarity	0.6444	NPC127074
Remote Similarity	0.6444	NPC31433
Remote Similarity	0.6444	NPC266566
Remote Similarity	0.6444	NPC187058
Remote Similarity	0.6444	NPC182541
Remote Similarity	0.6393	NPC323945
Remote Similarity	0.6346	NPC320240
Remote Similarity	0.6346	NPC70756
Remote Similarity	0.6316	NPC300235
Remote Similarity	0.6316	NPC476136
Remote Similarity	0.6316	NPC476149
Remote Similarity	0.6316	NPC244869
Remote Similarity	0.629	NPC320296
Remote Similarity	0.6111	NPC165846
Remote Similarity	0.6111	NPC21209
Remote Similarity	0.6111	NPC289758
Remote Similarity	0.6111	NPC199857
Remote Similarity	0.6111	NPC285364
Remote Similarity	0.6111	NPC176017
Remote Similarity	0.6111	NPC73906
Remote Similarity	0.6111	NPC92246
Remote Similarity	0.6111	NPC69445
Remote Similarity	0.6111	NPC255377
Remote Similarity	0.6038	NPC29721
Remote Similarity	0.6027	NPC317263
Remote Similarity	0.6	NPC321087
Remote Similarity	0.6	NPC277475
Remote Similarity	0.5968	NPC182903
Remote Similarity	0.5893	NPC14144
Remote Similarity	0.5862	NPC326533
Remote Similarity	0.5789	NPC42503
Remote Similarity	0.5789	NPC282143
Remote Similarity	0.5789	NPC299781
Remote Similarity	0.5789	NPC157193
Remote Similarity	0.5789	NPC328954
Remote Similarity	0.5778	NPC301586
Remote Similarity	0.5778	NPC325345
Remote Similarity	0.5778	NPC33415
Remote Similarity	0.5714	NPC252918
Remote Similarity	0.5714	NPC476209
Remote Similarity	0.5714	NPC230789
Remote Similarity	0.569	NPC323574
Remote Similarity	0.5667	NPC246558
Remote Similarity	0.5667	NPC242073
Remote Similarity	0.5667	NPC323361
Remote Similarity	0.5667	NPC157514
Remote Similarity	0.5667	NPC165198
Remote Similarity	0.5667	NPC107914
Remote Similarity	0.5667	NPC67660
Remote Similarity	0.5667	NPC89145
Remote Similarity	0.5667	NPC269166
Remote Similarity	0.5667	NPC130683
Remote Similarity	0.5667	NPC145112
Remote Similarity	0.5667	NPC58629
Remote Similarity	0.5614	NPC247546
Remote Similarity	0.5614	NPC172086
Remote Similarity	0.5614	NPC112363

Drug Structure

NPD9061 OpenBabel08211713152D 33 33 0 0 1 0 0 0 0 0999 V2000 1.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -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 -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 3.6340 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 1.3660 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 4.0000 1.7321 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 4.5000 0.8660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 H 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 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 6 0 0 0 2 5 1 0 0 0 0 2 8 1 6 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 1 0 0 0 4 19 1 6 0 0 0 5 6 1 0 0 0 0 5 20 1 1 0 0 0 6 21 1 6 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 22 1 0 0 0 0 10 28 1 0 0 0 0 11 22 1 0 0 0 0 11 29 1 0 0 0 0 12 22 2 0 0 0 0 13 23 1 0 0 0 0 13 30 1 0 0 0 0 14 23 1 0 0 0 0 14 31 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000838
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	439456
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.96
ALogP	-2.8716
MLogP	0.14
XLogP	-7.29
HDA	15
HBD	9
Rotatable Bonds	15
TPSA	290.4
RO5 Violation	2