NPASS drugs

Drug Information

Drug ID:	NPD905
Drug Name:
Molecular Formula:	C12H24O11
Canonical SMILES:	OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
Standard InCHI:	"InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1"
Standard InCHIKey:	VQHSOMBJVWLPSR-JVCRWLNRSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD905

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	139814
0.1-0.2	53024
0.2-0.3	14517
0.3-0.4	3511
0.4-0.5	701
0.5-0.6	104
0.6-0.7	48
0.7-0.8	4
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	0.7667	NPC550459
Intermediate Similarity	0.7647	NPC597325
Intermediate Similarity	0.7429	NPC275735
Intermediate Similarity	0.7097	NPC308381
Remote Similarity	0.697	NPC34270
Remote Similarity	0.697	NPC305321
Remote Similarity	0.697	NPC70376
Remote Similarity	0.697	NPC234688
Remote Similarity	0.697	NPC117238
Remote Similarity	0.697	NPC188306
Remote Similarity	0.697	NPC320953
Remote Similarity	0.697	NPC283221
Remote Similarity	0.697	NPC279138
Remote Similarity	0.697	NPC291694
Remote Similarity	0.697	NPC546312
Remote Similarity	0.697	NPC568526
Remote Similarity	0.6562	NPC23134
Remote Similarity	0.6562	NPC329551
Remote Similarity	0.6562	NPC167283
Remote Similarity	0.6389	NPC91092
Remote Similarity	0.6341	NPC170448
Remote Similarity	0.625	NPC42503
Remote Similarity	0.625	NPC264125
Remote Similarity	0.625	NPC282143
Remote Similarity	0.625	NPC107914
Remote Similarity	0.625	NPC32148
Remote Similarity	0.625	NPC242073
Remote Similarity	0.625	NPC299781
Remote Similarity	0.625	NPC157193
Remote Similarity	0.625	NPC33459
Remote Similarity	0.625	NPC255052
Remote Similarity	0.625	NPC233448
Remote Similarity	0.625	NPC274184
Remote Similarity	0.625	NPC512624
Remote Similarity	0.625	NPC552963
Remote Similarity	0.625	NPC608193
Remote Similarity	0.625	NPC599858
Remote Similarity	0.625	NPC600286
Remote Similarity	0.625	NPC606840
Remote Similarity	0.625	NPC607369
Remote Similarity	0.6216	NPC490214
Remote Similarity	0.6216	NPC516162
Remote Similarity	0.619	NPC218296
Remote Similarity	0.619	NPC328627
Remote Similarity	0.619	NPC318461
Remote Similarity	0.619	NPC327469
Remote Similarity	0.619	NPC566991
Remote Similarity	0.6176	NPC329438
Remote Similarity	0.6111	NPC120104
Remote Similarity	0.6111	NPC523117
Remote Similarity	0.6053	NPC273594
Remote Similarity	0.6047	NPC20434
Remote Similarity	0.5897	NPC584237
Remote Similarity	0.5833	NPC231856
Remote Similarity	0.5789	NPC110864
Remote Similarity	0.5789	NPC536052
Remote Similarity	0.5789	NPC557750
Remote Similarity	0.5778	NPC304371
Remote Similarity	0.5778	NPC290724
Remote Similarity	0.575	NPC12601
Remote Similarity	0.575	NPC96725
Remote Similarity	0.575	NPC218470
Remote Similarity	0.575	NPC328885
Remote Similarity	0.575	NPC508535
Remote Similarity	0.5714	NPC319479
Remote Similarity	0.5714	NPC103798
Remote Similarity	0.5714	NPC124963
Remote Similarity	0.5714	NPC244315
Remote Similarity	0.5714	NPC8670
Remote Similarity	0.5714	NPC508574
Remote Similarity	0.5676	NPC98277
Remote Similarity	0.561	NPC179155
Remote Similarity	0.5556	NPC277983
Remote Similarity	0.5556	NPC327290
Remote Similarity	0.5556	NPC248743
Remote Similarity	0.5556	NPC326533
Remote Similarity	0.5556	NPC238577
Remote Similarity	0.5556	NPC325402
Remote Similarity	0.5556	NPC529104
Remote Similarity	0.5526	NPC170331
Remote Similarity	0.5526	NPC327312
Remote Similarity	0.5526	NPC502612
Remote Similarity	0.5526	NPC508504
Remote Similarity	0.5526	NPC509701
Remote Similarity	0.5405	NPC181455
Remote Similarity	0.5405	NPC325403
Remote Similarity	0.5405	NPC30374
Remote Similarity	0.5405	NPC509450
Remote Similarity	0.5405	NPC605930
Remote Similarity	0.5405	NPC586365
Remote Similarity	0.5385	NPC284899
Remote Similarity	0.5385	NPC571009
Remote Similarity	0.5366	NPC297822
Remote Similarity	0.5366	NPC308541
Remote Similarity	0.5366	NPC246558
Remote Similarity	0.5366	NPC287992
Remote Similarity	0.5366	NPC67660
Remote Similarity	0.5366	NPC127513
Remote Similarity	0.5366	NPC112941
Remote Similarity	0.5366	NPC133340
Remote Similarity	0.5366	NPC165198
Remote Similarity	0.5366	NPC74584
Remote Similarity	0.5366	NPC303409
Remote Similarity	0.5366	NPC209753
Remote Similarity	0.5366	NPC74351
Remote Similarity	0.5366	NPC50855
Remote Similarity	0.5366	NPC33666
Remote Similarity	0.5366	NPC265007
Remote Similarity	0.5366	NPC58629
Remote Similarity	0.5366	NPC190430
Remote Similarity	0.5366	NPC3256
Remote Similarity	0.5366	NPC81340
Remote Similarity	0.5366	NPC279032
Remote Similarity	0.5366	NPC6198
Remote Similarity	0.5366	NPC307736
Remote Similarity	0.5366	NPC491226
Remote Similarity	0.5366	NPC508208
Remote Similarity	0.5366	NPC508382
Remote Similarity	0.5366	NPC527156
Remote Similarity	0.5366	NPC532120
Remote Similarity	0.5366	NPC551873
Remote Similarity	0.5366	NPC595490
Remote Similarity	0.5366	NPC602063
Remote Similarity	0.5366	NPC611232
Remote Similarity	0.5263	NPC143326
Remote Similarity	0.5263	NPC226137
Remote Similarity	0.525	NPC118378
Remote Similarity	0.525	NPC127802
Remote Similarity	0.525	NPC111232
Remote Similarity	0.525	NPC10568
Remote Similarity	0.525	NPC324208
Remote Similarity	0.525	NPC325341
Remote Similarity	0.525	NPC290223
Remote Similarity	0.525	NPC292009
Remote Similarity	0.525	NPC542650
Remote Similarity	0.525	NPC545444
Remote Similarity	0.5238	NPC555597
Remote Similarity	0.5128	NPC31496
Remote Similarity	0.5128	NPC597060
Remote Similarity	0.5122	NPC248400
Remote Similarity	0.5122	NPC268243
Remote Similarity	0.5122	NPC175647
Remote Similarity	0.5122	NPC504021
Remote Similarity	0.5122	NPC554503
Remote Similarity	0.5116	NPC167950
Remote Similarity	0.5116	NPC262996
Remote Similarity	0.5116	NPC577883
Remote Similarity	0.5111	NPC22899
Remote Similarity	0.5111	NPC238346
Remote Similarity	0.5111	NPC22395
Remote Similarity	0.5111	NPC604425
Remote Similarity	0.5106	NPC28893
Remote Similarity	0.5106	NPC129155
Remote Similarity	0.5106	NPC282368
Remote Similarity	0.5106	NPC58045
Remote Similarity	0.5106	NPC193041

Drug Structure

NPD905 OpenBabel08201723412D 32 32 0 0 1 0 0 0 0 0999 V2000 0.8660 -4.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 1 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 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 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 0.0000 -2.0000 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 1.7321 -5.0000 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -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 -0.0000 -0.0000 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 1.7321 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 1.0000 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 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 1 1 1 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 2 1 6 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 3 1 1 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 20 1 1 0 0 0 10 12 1 0 0 0 0 10 21 1 6 0 0 0 11 23 1 6 0 0 0 12 22 1 0 0 0 0 12 23 1 1 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	DIB007507
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