NPASS drugs

Drug Information

Drug ID:	NPD9050
Drug Name:	Fructose 1,6-Diphosphate
Molecular Formula:	C6H14O12P2
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@H]1O)(O)COP(=O)(O)O
Standard InCHI:	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1
Standard InCHIKey:	RNBGYGVWRKECFJ-ZXXMMSQZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9050

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	821
0.1-0.2	9775
0.2-0.3	12986
0.3-0.4	5872
0.4-0.5	1211
0.5-0.6	115
0.6-0.7	72
0.7-0.8	29
0.8-0.85	1
0.85-0.9	5
0.9-0.95	0
0.95-1	3

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	NPC320043
High Similarity	1.0	NPC103672
High Similarity	0.9792	NPC329095
High Similarity	0.88	NPC322158
High Similarity	0.88	NPC329128
High Similarity	0.8654	NPC317626
High Similarity	0.8654	NPC314821
High Similarity	0.8654	NPC317501
Intermediate Similarity	0.8333	NPC29721
Intermediate Similarity	0.7843	NPC230789
Intermediate Similarity	0.7843	NPC252918
Intermediate Similarity	0.76	NPC320240
Intermediate Similarity	0.76	NPC70756
Intermediate Similarity	0.7547	NPC61270
Intermediate Similarity	0.7547	NPC325822
Intermediate Similarity	0.7547	NPC82512
Intermediate Similarity	0.7407	NPC323574
Intermediate Similarity	0.74	NPC320189
Intermediate Similarity	0.7321	NPC323361
Intermediate Similarity	0.7321	NPC130683
Intermediate Similarity	0.7308	NPC69445
Intermediate Similarity	0.7308	NPC92246
Intermediate Similarity	0.7308	NPC285364
Intermediate Similarity	0.7308	NPC176017
Intermediate Similarity	0.7308	NPC289758
Intermediate Similarity	0.7308	NPC255377
Intermediate Similarity	0.7308	NPC165846
Intermediate Similarity	0.7308	NPC21209
Intermediate Similarity	0.7308	NPC73906
Intermediate Similarity	0.7308	NPC199857
Intermediate Similarity	0.717	NPC277475
Intermediate Similarity	0.717	NPC321087
Intermediate Similarity	0.7143	NPC321102
Intermediate Similarity	0.7143	NPC325153
Intermediate Similarity	0.7143	NPC278465
Intermediate Similarity	0.7143	NPC322803
Intermediate Similarity	0.7037	NPC14144
Intermediate Similarity	0.7	NPC266553
Remote Similarity	0.6964	NPC326533
Remote Similarity	0.6909	NPC42503
Remote Similarity	0.6909	NPC157193
Remote Similarity	0.6909	NPC282143
Remote Similarity	0.6909	NPC299781
Remote Similarity	0.6885	NPC174485
Remote Similarity	0.6852	NPC314613
Remote Similarity	0.6833	NPC219040
Remote Similarity	0.6731	NPC213159
Remote Similarity	0.6731	NPC86191
Remote Similarity	0.6731	NPC134252
Remote Similarity	0.6731	NPC298699
Remote Similarity	0.6731	NPC291502
Remote Similarity	0.6731	NPC317182
Remote Similarity	0.6727	NPC112363
Remote Similarity	0.6724	NPC67660
Remote Similarity	0.6724	NPC145112
Remote Similarity	0.6724	NPC242073
Remote Similarity	0.6724	NPC269166
Remote Similarity	0.6724	NPC165198
Remote Similarity	0.6724	NPC246558
Remote Similarity	0.6724	NPC58629
Remote Similarity	0.6724	NPC157514
Remote Similarity	0.6724	NPC107914
Remote Similarity	0.6724	NPC89145
Remote Similarity	0.6721	NPC34877
Remote Similarity	0.6721	NPC290179
Remote Similarity	0.6667	NPC124963
Remote Similarity	0.6667	NPC23134
Remote Similarity	0.6667	NPC293908
Remote Similarity	0.6667	NPC325034
Remote Similarity	0.6667	NPC86412
Remote Similarity	0.6667	NPC192065
Remote Similarity	0.6667	NPC233726
Remote Similarity	0.6667	NPC3547
Remote Similarity	0.6667	NPC66052
Remote Similarity	0.661	NPC303727
Remote Similarity	0.6508	NPC472026
Remote Similarity	0.6458	NPC227267
Remote Similarity	0.6429	NPC188428
Remote Similarity	0.6429	NPC318700
Remote Similarity	0.6349	NPC323945
Remote Similarity	0.6308	NPC268243
Remote Similarity	0.629	NPC472025
Remote Similarity	0.625	NPC88638
Remote Similarity	0.625	NPC320296
Remote Similarity	0.62	NPC313405
Remote Similarity	0.619	NPC317023
Remote Similarity	0.6182	NPC207656
Remote Similarity	0.6182	NPC107091
Remote Similarity	0.6143	NPC321873
Remote Similarity	0.6129	NPC148424
Remote Similarity	0.6042	NPC197207
Remote Similarity	0.6042	NPC266566
Remote Similarity	0.6042	NPC127074
Remote Similarity	0.6042	NPC321170
Remote Similarity	0.6042	NPC149070
Remote Similarity	0.6042	NPC31433
Remote Similarity	0.6042	NPC187058
Remote Similarity	0.6042	NPC182541
Remote Similarity	0.6038	NPC227707
Remote Similarity	0.6038	NPC102981
Remote Similarity	0.6038	NPC99573
Remote Similarity	0.6038	NPC88278
Remote Similarity	0.6038	NPC111882
Remote Similarity	0.6032	NPC293692
Remote Similarity	0.6	NPC477762
Remote Similarity	0.6	NPC477757
Remote Similarity	0.6	NPC477763
Remote Similarity	0.6	NPC477753
Remote Similarity	0.6	NPC477750
Remote Similarity	0.6	NPC477755
Remote Similarity	0.5938	NPC322855
Remote Similarity	0.5938	NPC320032
Remote Similarity	0.5893	NPC85078
Remote Similarity	0.5846	NPC143326
Remote Similarity	0.5763	NPC328954
Remote Similarity	0.5763	NPC46254
Remote Similarity	0.5758	NPC155457
Remote Similarity	0.5735	NPC6848
Remote Similarity	0.5714	NPC326557
Remote Similarity	0.5652	NPC190418
Remote Similarity	0.5652	NPC12040
Remote Similarity	0.5652	NPC471761
Remote Similarity	0.5652	NPC76881
Remote Similarity	0.5652	NPC147292
Remote Similarity	0.5652	NPC471760
Remote Similarity	0.5616	NPC184550
Remote Similarity	0.5616	NPC185419
Remote Similarity	0.5606	NPC328786
Remote Similarity	0.5606	NPC201338
Remote Similarity	0.5606	NPC474627

Drug Structure

NPD9050 OpenBabel08211713152D 27 27 0 0 1 0 0 0 0 0999 V2000 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0388 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7788 -0.8940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 1.4706 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 5.1781 3.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 4.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 4.4089 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 3.8578 3.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 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 4.2645 4.0021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 0.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 2.3841 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 5.9871 4.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 5.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 1 1 1 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 6 0 0 0 5 6 1 1 0 0 0 5 8 1 0 0 0 0 6 2 1 1 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 20 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	340.00
ALogP	-2.4352
MLogP	0.58
XLogP	-5.056
HDA	12
HBD	7
Rotatable Bonds	13
TPSA	223.06
RO5 Violation	2