NPASS drugs

Drug Information

Drug ID:	NPD4826
Drug Name:	Streptomycin Sulfate
Molecular Formula:	C21H39N7O12.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC
Standard InCHI:	"InChI=1S/C21H39N7O12.H2O4S/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;1-5(2,3)4/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;/m0./s1"
Standard InCHIKey:	CFCMMYICHMLDCC-RMIBZTJPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4826

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	124079
0.1-0.2	86571
0.2-0.3	1059
0.3-0.4	5
0.4-0.5	4
0.5-0.6	5
0.6-0.7	1
0.7-0.8	7
0.8-0.85	2
0.85-0.9	1
0.9-0.95	3
0.95-1	3

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	NPC478664
High Similarity	1.0	NPC487063
High Similarity	1.0	NPC489233
High Similarity	0.9385	NPC299614
High Similarity	0.9385	NPC478574
High Similarity	0.9385	NPC94319
High Similarity	0.8507	NPC568077
Intermediate Similarity	0.8429	NPC121479
Intermediate Similarity	0.8429	NPC611621
Intermediate Similarity	0.7714	NPC140931
Intermediate Similarity	0.7714	NPC57436
Intermediate Similarity	0.7714	NPC611234
Intermediate Similarity	0.7297	NPC520521
Intermediate Similarity	0.7108	NPC41074
Intermediate Similarity	0.7108	NPC508414
Intermediate Similarity	0.7037	NPC128455
Remote Similarity	0.6265	NPC497815
Remote Similarity	0.5926	NPC538916
Remote Similarity	0.5897	NPC283971
Remote Similarity	0.5238	NPC116392
Remote Similarity	0.5185	NPC600222
Remote Similarity	0.5185	NPC611964

Drug Structure

NPD4826 OpenBabel08211705272D 63 64 0 0 1 0 0 0 0 0999 V2000 4.1442 -1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -6.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -4.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -3.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -2.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8669 -4.8338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0977 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2317 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3532 -6.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6590 -5.8119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0977 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2317 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4021 -6.4811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3656 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3656 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7200 -3.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5611 -5.1939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6336 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8297 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -3.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8297 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -6.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2317 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -3.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -3.3446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2317 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -7.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 -2.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -4.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -4.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0618 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0618 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0618 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0618 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0618 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5618 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6958 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2317 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -7.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -2.5174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0977 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -7.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -1.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9278 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5618 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 26 1 0 0 0 0 3 29 1 0 0 0 0 4 30 2 0 0 0 0 5 21 1 6 0 0 0 5 37 1 0 0 0 0 6 3 1 6 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 6 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 6 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 1 0 0 0 10 13 1 0 0 0 0 10 31 1 1 0 0 0 11 32 1 1 0 0 0 12 14 1 0 0 0 0 12 33 1 1 0 0 0 13 34 1 6 0 0 0 14 15 1 0 0 0 0 14 35 1 6 0 0 0 15 39 1 1 0 0 0 16 18 1 0 0 0 0 16 21 1 6 0 0 0 16 40 1 0 0 0 0 17 38 1 0 0 0 0 17 40 1 1 0 0 0 18 37 1 0 0 0 0 18 39 1 1 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 4 1 1 0 0 0 21 36 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 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 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 41 45 1 0 0 0 0 41 62 1 0 0 0 0 42 45 1 0 0 0 0 42 63 1 0 0 0 0 43 45 2 0 0 0 0 44 45 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	581.27
ALogP	-5.8504
MLogP	1.68
XLogP	-3.511
HDA	19
HBD	14
Rotatable Bonds	22
TPSA	331.43
RO5 Violation	3