NPASS drugs

Drug Information

Drug ID:	NPD5797
Drug Name:	Neomycin Sulfate
Molecular Formula:	C23H46N6O13.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N
Standard InCHI:	"InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1"
Standard InCHIKey:	OIXVKQDWLFHVGR-WQDIDPJDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5797

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	130257
0.1-0.2	79757
0.2-0.3	1637
0.3-0.4	50
0.4-0.5	10
0.5-0.6	5
0.6-0.7	11
0.7-0.8	6
0.8-0.85	0
0.85-0.9	4
0.9-0.95	3
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
High Similarity	0.9107	NPC611963
High Similarity	0.9107	NPC564340
High Similarity	0.9107	NPC581720
High Similarity	0.85	NPC611441
High Similarity	0.85	NPC568142
High Similarity	0.85	NPC573759
High Similarity	0.85	NPC592740
Intermediate Similarity	0.7727	NPC542895
Intermediate Similarity	0.7727	NPC559965
Intermediate Similarity	0.75	NPC506976
Intermediate Similarity	0.75	NPC563546
Intermediate Similarity	0.7167	NPC611914
Intermediate Similarity	0.7167	NPC589299
Remote Similarity	0.6825	NPC497825
Remote Similarity	0.6825	NPC519469
Remote Similarity	0.6825	NPC539880
Remote Similarity	0.6825	NPC544422
Remote Similarity	0.6825	NPC557727
Remote Similarity	0.6719	NPC523807
Remote Similarity	0.6429	NPC527051
Remote Similarity	0.6418	NPC506484
Remote Similarity	0.6418	NPC513869
Remote Similarity	0.6418	NPC551092
Remote Similarity	0.6418	NPC575207
Remote Similarity	0.5873	NPC606532
Remote Similarity	0.5714	NPC602333
Remote Similarity	0.5352	NPC607776
Remote Similarity	0.5224	NPC548723
Remote Similarity	0.5224	NPC579324

Drug Structure

NPD5797 OpenBabel08211708292D 68 70 0 0 1 0 0 0 0 0999 V2000 2.2054 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0513 -5.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 -5.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -6.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2054 -5.4231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6162 -3.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4726 -6.4235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0272 -5.2620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9108 -2.4692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3151 -8.0166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9108 -6.4077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6162 -2.4692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8731 -7.3230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7635 -1.9769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2943 -8.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5718 -5.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0581 -4.9308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5349 -6.1147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9108 -5.4231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9108 -3.4538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9146 -7.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4689 -4.9308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3216 -3.4538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0306 -5.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -7.8846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -4.9308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -1.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 -8.8132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4069 -4.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -6.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -1.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8523 -7.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -0.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6948 -9.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -6.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -3.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4934 -6.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3684 -4.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -3.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 -7.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -4.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6093 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6093 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6093 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6093 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6093 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3216 -2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 -3.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4310 -6.6293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6093 -4.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -8.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -8.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.4231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -3.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -8.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1368 -9.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3862 -4.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -7.8846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 -0.9923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2528 -8.3254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6740 -9.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 -7.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1093 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4753 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 6 0 0 0 6 18 1 0 0 0 0 6 27 1 6 0 0 0 7 2 1 1 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 3 1 1 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 4 1 6 0 0 0 9 19 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 6 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 29 1 1 0 0 0 12 20 1 0 0 0 0 12 31 1 1 0 0 0 13 15 1 0 0 0 0 13 32 1 6 0 0 0 14 16 1 0 0 0 0 14 33 1 1 0 0 0 15 34 1 1 0 0 0 16 35 1 6 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 1 0 0 0 18 20 1 0 0 0 0 18 40 1 1 0 0 0 19 41 1 1 0 0 0 20 42 1 6 0 0 0 21 37 1 0 0 0 0 21 40 1 6 0 0 0 22 38 1 0 0 0 0 22 41 1 1 0 0 0 23 39 1 0 0 0 0 23 42 1 6 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 43 47 1 0 0 0 0 43 67 1 0 0 0 0 44 47 1 0 0 0 0 44 68 1 0 0 0 0 45 47 2 0 0 0 0 46 47 2 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	614.31
ALogP	-9.3091
MLogP	1.9
XLogP	-6.914
HDA	19
HBD	13
Rotatable Bonds	22
TPSA	353.11
RO5 Violation	2