NPASS drugs

Drug Information

Drug ID:	NPD904
Drug Name:	Isomalt
Molecular Formula:	C12H24O11
Canonical SMILES:	OCC([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
Standard InCHI:	"InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1"
Standard InCHIKey:	SERLAGPUMNYUCK-BLEZHGCXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD904

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	127608
0.1-0.2	61762
0.2-0.3	17026
0.3-0.4	4365
0.4-0.5	790
0.5-0.6	128
0.6-0.7	26
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7568	NPC286298
Intermediate Similarity	0.7568	NPC196274
Intermediate Similarity	0.7568	NPC276789
Intermediate Similarity	0.7568	NPC591254
Intermediate Similarity	0.7059	NPC277983
Intermediate Similarity	0.7059	NPC327290
Intermediate Similarity	0.7059	NPC248743
Intermediate Similarity	0.7059	NPC326533
Intermediate Similarity	0.7059	NPC238577
Intermediate Similarity	0.7059	NPC529104
Remote Similarity	0.6765	NPC319479
Remote Similarity	0.6765	NPC103798
Remote Similarity	0.6765	NPC124963
Remote Similarity	0.6765	NPC244315
Remote Similarity	0.6765	NPC8670
Remote Similarity	0.6765	NPC508574
Remote Similarity	0.6486	NPC597060
Remote Similarity	0.6364	NPC42503
Remote Similarity	0.6364	NPC264125
Remote Similarity	0.6364	NPC282143
Remote Similarity	0.6364	NPC287198
Remote Similarity	0.6364	NPC82669
Remote Similarity	0.6364	NPC299781
Remote Similarity	0.6364	NPC292732
Remote Similarity	0.6364	NPC157193
Remote Similarity	0.6364	NPC175246
Remote Similarity	0.6364	NPC552963
Remote Similarity	0.6364	NPC608193
Remote Similarity	0.6364	NPC606840
Remote Similarity	0.6364	NPC607369
Remote Similarity	0.6316	NPC92014
Remote Similarity	0.625	NPC257784
Remote Similarity	0.625	NPC548504
Remote Similarity	0.6216	NPC226137
Remote Similarity	0.6176	NPC550459
Remote Similarity	0.6154	NPC96943
Remote Similarity	0.5897	NPC20938
Remote Similarity	0.5897	NPC233726
Remote Similarity	0.5897	NPC221580
Remote Similarity	0.5897	NPC326595
Remote Similarity	0.5897	NPC578551
Remote Similarity	0.5882	NPC107914
Remote Similarity	0.5882	NPC242073
Remote Similarity	0.5882	NPC33459
Remote Similarity	0.5882	NPC255052
Remote Similarity	0.5882	NPC233448
Remote Similarity	0.5882	NPC274184
Remote Similarity	0.5882	NPC512624
Remote Similarity	0.5882	NPC599858
Remote Similarity	0.5854	NPC145112
Remote Similarity	0.5854	NPC563839
Remote Similarity	0.5814	NPC512190
Remote Similarity	0.575	NPC327309
Remote Similarity	0.575	NPC508937
Remote Similarity	0.575	NPC512909
Remote Similarity	0.575	NPC535462
Remote Similarity	0.575	NPC579840
Remote Similarity	0.5714	NPC23134
Remote Similarity	0.5714	NPC329551
Remote Similarity	0.5714	NPC167283
Remote Similarity	0.5714	NPC308381
Remote Similarity	0.561	NPC155457
Remote Similarity	0.561	NPC503500
Remote Similarity	0.561	NPC528966
Remote Similarity	0.561	NPC559241
Remote Similarity	0.561	NPC583109
Remote Similarity	0.5581	NPC246732
Remote Similarity	0.5526	NPC158892
Remote Similarity	0.55	NPC110864
Remote Similarity	0.55	NPC536052
Remote Similarity	0.5476	NPC327646
Remote Similarity	0.5476	NPC239479
Remote Similarity	0.5476	NPC498470
Remote Similarity	0.5476	NPC539495
Remote Similarity	0.5476	NPC558665
Remote Similarity	0.5476	NPC562984
Remote Similarity	0.5476	NPC565847
Remote Similarity	0.5476	NPC592760
Remote Similarity	0.5455	NPC236524
Remote Similarity	0.5455	NPC512972
Remote Similarity	0.5405	NPC329438
Remote Similarity	0.5366	NPC548167
Remote Similarity	0.5349	NPC42937
Remote Similarity	0.5349	NPC35553
Remote Similarity	0.5349	NPC120514
Remote Similarity	0.5349	NPC103345
Remote Similarity	0.5349	NPC13143
Remote Similarity	0.5349	NPC282031
Remote Similarity	0.5349	NPC111618
Remote Similarity	0.5349	NPC294813
Remote Similarity	0.5349	NPC279997
Remote Similarity	0.5349	NPC148358
Remote Similarity	0.5349	NPC606861
Remote Similarity	0.5349	NPC511063
Remote Similarity	0.5349	NPC607126
Remote Similarity	0.5333	NPC574022
Remote Similarity	0.5263	NPC34270
Remote Similarity	0.5263	NPC305321
Remote Similarity	0.5263	NPC70376
Remote Similarity	0.5263	NPC234688
Remote Similarity	0.5263	NPC325402
Remote Similarity	0.5263	NPC117238
Remote Similarity	0.5263	NPC188306
Remote Similarity	0.5263	NPC320953
Remote Similarity	0.5263	NPC283221
Remote Similarity	0.5263	NPC279138
Remote Similarity	0.5263	NPC291694
Remote Similarity	0.5263	NPC546312
Remote Similarity	0.5263	NPC568526
Remote Similarity	0.525	NPC91092
Remote Similarity	0.5238	NPC268243
Remote Similarity	0.5238	NPC175647
Remote Similarity	0.5238	NPC504021
Remote Similarity	0.5227	NPC270745
Remote Similarity	0.5227	NPC212031
Remote Similarity	0.5227	NPC260649
Remote Similarity	0.5227	NPC115919
Remote Similarity	0.5227	NPC41592
Remote Similarity	0.5227	NPC179307
Remote Similarity	0.5227	NPC210019
Remote Similarity	0.5227	NPC221862
Remote Similarity	0.5227	NPC178209
Remote Similarity	0.5227	NPC160165
Remote Similarity	0.5227	NPC304572
Remote Similarity	0.5227	NPC252147
Remote Similarity	0.5227	NPC68528
Remote Similarity	0.5227	NPC30247
Remote Similarity	0.5227	NPC210308
Remote Similarity	0.5227	NPC58380
Remote Similarity	0.5227	NPC84160
Remote Similarity	0.5227	NPC496491
Remote Similarity	0.5227	NPC502293
Remote Similarity	0.5227	NPC506656
Remote Similarity	0.5227	NPC532658
Remote Similarity	0.5227	NPC537966
Remote Similarity	0.5128	NPC181455
Remote Similarity	0.5128	NPC325403
Remote Similarity	0.5128	NPC30374
Remote Similarity	0.5128	NPC231856
Remote Similarity	0.5128	NPC509450
Remote Similarity	0.5128	NPC605930
Remote Similarity	0.5128	NPC586365
Remote Similarity	0.5122	NPC557750
Remote Similarity	0.5111	NPC228051
Remote Similarity	0.5111	NPC322992
Remote Similarity	0.5111	NPC89145
Remote Similarity	0.5111	NPC157514
Remote Similarity	0.5111	NPC231138
Remote Similarity	0.5111	NPC304825
Remote Similarity	0.5111	NPC78924
Remote Similarity	0.5111	NPC177875
Remote Similarity	0.5111	NPC269166
Remote Similarity	0.5111	NPC21079
Remote Similarity	0.5111	NPC272820
Remote Similarity	0.5111	NPC15825
Remote Similarity	0.5111	NPC152985
Remote Similarity	0.5111	NPC298003
Remote Similarity	0.5111	NPC309327
Remote Similarity	0.5111	NPC506613
Remote Similarity	0.5111	NPC528341
Remote Similarity	0.5111	NPC587917
Remote Similarity	0.5111	NPC597931
Remote Similarity	0.5111	NPC610234
Remote Similarity	0.5106	NPC57333

Drug Structure

NPD904 OpenBabel08201723412D 32 32 0 0 1 0 0 0 0 0999 V2000 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 3 1 1 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 2 1 1 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 1 0 0 0 8 18 1 1 0 0 0 9 10 1 0 0 0 0 9 19 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 1 0 0 0 11 12 1 0 0 0 0 11 21 1 6 0 0 0 12 22 1 6 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	344.13
ALogP	-4.6871
MLogP	1.57
XLogP	-5.004
HDA	11
HBD	9
Rotatable Bonds	17
TPSA	200.53
RO5 Violation	2