NPASS drugs

Drug Information

Drug ID:	NPD394
Drug Name:	Voglibose
Molecular Formula:	C10H21NO7
Canonical SMILES:	OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO
Standard InCHI:	InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1
Standard InCHIKey:	FZNCGRZWXLXZSZ-CIQUZCHMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD394

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	76
0.1-0.2	2098
0.2-0.3	17825
0.3-0.4	9524
0.4-0.5	1141
0.5-0.6	131
0.6-0.7	81
0.7-0.8	12
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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	0.8861	NPC313762
High Similarity	0.85	NPC244539
Intermediate Similarity	0.77	NPC319537
Intermediate Similarity	0.77	NPC313272
Intermediate Similarity	0.7195	NPC471418
Intermediate Similarity	0.7108	NPC268922
Intermediate Similarity	0.7037	NPC142290
Intermediate Similarity	0.7037	NPC471780
Intermediate Similarity	0.7037	NPC198341
Intermediate Similarity	0.7037	NPC471892
Intermediate Similarity	0.7037	NPC75435
Intermediate Similarity	0.7037	NPC223386
Intermediate Similarity	0.7024	NPC475694
Intermediate Similarity	0.7024	NPC473710
Remote Similarity	0.6951	NPC116377
Remote Similarity	0.6951	NPC315980
Remote Similarity	0.6951	NPC69798
Remote Similarity	0.6951	NPC101746
Remote Similarity	0.6951	NPC286851
Remote Similarity	0.6951	NPC303798
Remote Similarity	0.6951	NPC77191
Remote Similarity	0.6951	NPC473952
Remote Similarity	0.6941	NPC476695
Remote Similarity	0.6941	NPC28959
Remote Similarity	0.6941	NPC285014
Remote Similarity	0.6941	NPC255535
Remote Similarity	0.6941	NPC137554
Remote Similarity	0.6941	NPC476696
Remote Similarity	0.6941	NPC476694
Remote Similarity	0.6941	NPC299603
Remote Similarity	0.6931	NPC471628
Remote Similarity	0.6931	NPC56298
Remote Similarity	0.686	NPC474468
Remote Similarity	0.679	NPC150680
Remote Similarity	0.679	NPC22774
Remote Similarity	0.679	NPC218150
Remote Similarity	0.679	NPC69669
Remote Similarity	0.679	NPC306462
Remote Similarity	0.679	NPC2432
Remote Similarity	0.6754	NPC20035
Remote Similarity	0.6627	NPC474928
Remote Similarity	0.6506	NPC163134
Remote Similarity	0.6506	NPC471419
Remote Similarity	0.6496	NPC68327
Remote Similarity	0.6463	NPC62507
Remote Similarity	0.6463	NPC8087
Remote Similarity	0.642	NPC76726
Remote Similarity	0.642	NPC193593
Remote Similarity	0.642	NPC290106
Remote Similarity	0.642	NPC143809
Remote Similarity	0.6395	NPC126664
Remote Similarity	0.6395	NPC34291
Remote Similarity	0.6364	NPC121479
Remote Similarity	0.6364	NPC57436
Remote Similarity	0.6356	NPC75839
Remote Similarity	0.6346	NPC315170
Remote Similarity	0.6325	NPC139857
Remote Similarity	0.6316	NPC165119
Remote Similarity	0.6286	NPC315036
Remote Similarity	0.6265	NPC474014
Remote Similarity	0.6265	NPC30126
Remote Similarity	0.6265	NPC57846
Remote Similarity	0.6264	NPC477002
Remote Similarity	0.6261	NPC475887
Remote Similarity	0.625	NPC115800
Remote Similarity	0.625	NPC163538
Remote Similarity	0.6211	NPC271772
Remote Similarity	0.6211	NPC315969
Remote Similarity	0.6211	NPC36927
Remote Similarity	0.6207	NPC474469
Remote Similarity	0.6154	NPC208118
Remote Similarity	0.6154	NPC96080
Remote Similarity	0.6154	NPC99905
Remote Similarity	0.6146	NPC263058
Remote Similarity	0.6136	NPC475715
Remote Similarity	0.6136	NPC475127
Remote Similarity	0.6136	NPC473419
Remote Similarity	0.6111	NPC221148
Remote Similarity	0.6098	NPC204709
Remote Similarity	0.6092	NPC141156
Remote Similarity	0.6092	NPC184150
Remote Similarity	0.6075	NPC475518
Remote Similarity	0.6064	NPC98750
Remote Similarity	0.6061	NPC306838
Remote Similarity	0.6047	NPC233034
Remote Similarity	0.6024	NPC471421
Remote Similarity	0.6024	NPC170172
Remote Similarity	0.6024	NPC233364
Remote Similarity	0.6023	NPC74555
Remote Similarity	0.6023	NPC254617
Remote Similarity	0.6023	NPC266242
Remote Similarity	0.6023	NPC306763
Remote Similarity	0.6	NPC100204
Remote Similarity	0.6	NPC70574
Remote Similarity	0.6	NPC83248
Remote Similarity	0.5981	NPC201712
Remote Similarity	0.5977	NPC294883
Remote Similarity	0.5977	NPC12514
Remote Similarity	0.5976	NPC65832
Remote Similarity	0.5976	NPC10262
Remote Similarity	0.5976	NPC311668
Remote Similarity	0.5913	NPC241597
Remote Similarity	0.5909	NPC59221
Remote Similarity	0.59	NPC313552
Remote Similarity	0.5888	NPC475249
Remote Similarity	0.5842	NPC477060
Remote Similarity	0.5842	NPC314007
Remote Similarity	0.5842	NPC43850
Remote Similarity	0.5842	NPC214376
Remote Similarity	0.5842	NPC314408
Remote Similarity	0.5842	NPC123746
Remote Similarity	0.5842	NPC470282
Remote Similarity	0.5806	NPC476497
Remote Similarity	0.5794	NPC473537
Remote Similarity	0.5789	NPC139778
Remote Similarity	0.5785	NPC94319
Remote Similarity	0.5783	NPC8979
Remote Similarity	0.576	NPC476967
Remote Similarity	0.5741	NPC252564
Remote Similarity	0.573	NPC291650
Remote Similarity	0.573	NPC129100
Remote Similarity	0.573	NPC322801
Remote Similarity	0.5728	NPC195969
Remote Similarity	0.5728	NPC176381
Remote Similarity	0.5726	NPC476501
Remote Similarity	0.5701	NPC160066
Remote Similarity	0.5701	NPC313821
Remote Similarity	0.5679	NPC476149
Remote Similarity	0.5679	NPC244869
Remote Similarity	0.5679	NPC476136
Remote Similarity	0.5679	NPC300235
Remote Similarity	0.5678	NPC476502
Remote Similarity	0.567	NPC314762
Remote Similarity	0.5664	NPC267217
Remote Similarity	0.5664	NPC8009
Remote Similarity	0.5664	NPC83047
Remote Similarity	0.5664	NPC48127
Remote Similarity	0.5644	NPC469363
Remote Similarity	0.561	NPC272396
Remote Similarity	0.5607	NPC330590

Drug Structure

NPD394 OpenBabel08201723122D 26 26 0 0 1 0 0 0 0 0999 V2000 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -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 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 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 0.8660 1.5000 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 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.7321 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 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 6 0 0 0 7 8 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 1 0 0 0 9 10 1 6 0 0 0 9 17 1 0 0 0 0 10 4 1 1 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001104
DrugBank	DB04878
ChEMBL	CHEMBL476960
IUPHAR/BPS
PharmaGKB	PA164752433
KEGG Drug	D01665
PubChem CID	444020
ChEBI	32300
CAS Number	83480-29-9

Drug Properties

Molecular Weight	267.13
ALogP	-3.889
MLogP	1.68
XLogP	-2.63
HDA	8
HBD	8
Rotatable Bonds	12
TPSA	153.64
RO5 Violation	1