NPASS drugs

Drug Information

Drug ID:	NPD895
Drug Name:	Sucrose
Molecular Formula:	C12H22O11
Canonical SMILES:	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1"
Standard InCHIKey:	CZMRCDWAGMRECN-UGDNZRGBSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD895

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	144859
0.1-0.2	49978
0.2-0.3	13500
0.3-0.4	2929
0.4-0.5	354
0.5-0.6	64
0.6-0.7	13
0.7-0.8	25
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	8

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
High Similarity	1.0	NPC130683
High Similarity	1.0	NPC16728
High Similarity	1.0	NPC111897
High Similarity	1.0	NPC269980
High Similarity	1.0	NPC213935
High Similarity	1.0	NPC519037
High Similarity	1.0	NPC572380
High Similarity	1.0	NPC611412
Intermediate Similarity	0.7805	NPC262519
Intermediate Similarity	0.7619	NPC34877
Intermediate Similarity	0.7619	NPC83963
Intermediate Similarity	0.7619	NPC305307
Intermediate Similarity	0.7619	NPC64160
Intermediate Similarity	0.7619	NPC32589
Intermediate Similarity	0.7619	NPC248453
Intermediate Similarity	0.7619	NPC18950
Intermediate Similarity	0.7619	NPC94644
Intermediate Similarity	0.7619	NPC294872
Intermediate Similarity	0.7619	NPC315672
Intermediate Similarity	0.7619	NPC490433
Intermediate Similarity	0.7619	NPC520754
Intermediate Similarity	0.7619	NPC530485
Intermediate Similarity	0.7619	NPC544397
Intermediate Similarity	0.7619	NPC592907
Intermediate Similarity	0.7619	NPC593885
Intermediate Similarity	0.7619	NPC606223
Intermediate Similarity	0.7143	NPC251886
Intermediate Similarity	0.7143	NPC15326
Intermediate Similarity	0.7143	NPC109516
Intermediate Similarity	0.7143	NPC246579
Intermediate Similarity	0.7143	NPC493973
Intermediate Similarity	0.7143	NPC517465
Intermediate Similarity	0.7143	NPC557233
Remote Similarity	0.6818	NPC231944
Remote Similarity	0.6818	NPC231106
Remote Similarity	0.6818	NPC200502
Remote Similarity	0.6818	NPC508097
Remote Similarity	0.6818	NPC551021
Remote Similarity	0.6818	NPC589862
Remote Similarity	0.6818	NPC591805
Remote Similarity	0.6667	NPC320664
Remote Similarity	0.6667	NPC320190
Remote Similarity	0.6667	NPC565020
Remote Similarity	0.6667	NPC595429
Remote Similarity	0.6122	NPC524283
Remote Similarity	0.6	NPC548167
Remote Similarity	0.5952	NPC290179
Remote Similarity	0.5952	NPC573215
Remote Similarity	0.5882	NPC479398
Remote Similarity	0.5882	NPC479397
Remote Similarity	0.5882	NPC40904
Remote Similarity	0.5714	NPC42503
Remote Similarity	0.5714	NPC264125
Remote Similarity	0.5714	NPC282143
Remote Similarity	0.5714	NPC107914
Remote Similarity	0.5714	NPC242073
Remote Similarity	0.5714	NPC299781
Remote Similarity	0.5714	NPC157193
Remote Similarity	0.5714	NPC33459
Remote Similarity	0.5714	NPC255052
Remote Similarity	0.5714	NPC233448
Remote Similarity	0.5714	NPC274184
Remote Similarity	0.5714	NPC512624
Remote Similarity	0.5714	NPC552963
Remote Similarity	0.5714	NPC608193
Remote Similarity	0.5714	NPC599858
Remote Similarity	0.5714	NPC606840
Remote Similarity	0.5714	NPC607369
Remote Similarity	0.5588	NPC230789
Remote Similarity	0.5588	NPC252918
Remote Similarity	0.5556	NPC23134
Remote Similarity	0.5556	NPC329551
Remote Similarity	0.5556	NPC167283
Remote Similarity	0.5556	NPC308381
Remote Similarity	0.5556	NPC550459
Remote Similarity	0.5455	NPC502385
Remote Similarity	0.5417	NPC507274
Remote Similarity	0.5263	NPC319479
Remote Similarity	0.5263	NPC103798
Remote Similarity	0.5263	NPC124963
Remote Similarity	0.5263	NPC244315
Remote Similarity	0.5263	NPC329438
Remote Similarity	0.5263	NPC8670
Remote Similarity	0.5263	NPC508574
Remote Similarity	0.525	NPC120104
Remote Similarity	0.525	NPC523117
Remote Similarity	0.5172	NPC231048
Remote Similarity	0.5172	NPC509575
Remote Similarity	0.5172	NPC550637
Remote Similarity	0.5128	NPC34270
Remote Similarity	0.5128	NPC277983
Remote Similarity	0.5128	NPC305321
Remote Similarity	0.5128	NPC327290
Remote Similarity	0.5128	NPC70376
Remote Similarity	0.5128	NPC248743
Remote Similarity	0.5128	NPC326533
Remote Similarity	0.5128	NPC238577
Remote Similarity	0.5128	NPC234688
Remote Similarity	0.5128	NPC325402
Remote Similarity	0.5128	NPC117238
Remote Similarity	0.5128	NPC188306
Remote Similarity	0.5128	NPC320953
Remote Similarity	0.5128	NPC283221
Remote Similarity	0.5128	NPC279138
Remote Similarity	0.5128	NPC291694
Remote Similarity	0.5128	NPC529104
Remote Similarity	0.5128	NPC546312
Remote Similarity	0.5128	NPC568526
Remote Similarity	0.5111	NPC195128
Remote Similarity	0.5088	NPC554005

Drug Structure

NPD895 OpenBabel08201723412D 31 32 0 0 1 0 0 0 0 0999 V2000 -3.1859 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0519 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0519 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1859 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3198 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0519 -2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.8968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -0.1910 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 -1.4538 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -3.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 1.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 -1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 2.8913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 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 6 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 2 1 1 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 1 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 8 9 1 0 0 0 0 8 18 1 6 0 0 0 9 11 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 1 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 1 0 0 0 12 3 1 6 0 0 0 12 22 1 0 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 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	342.12
ALogP	-4.3105
MLogP	1.57
XLogP	-3.277
HDA	11
HBD	8
Rotatable Bonds	13
TPSA	189.53
RO5 Violation	2