NPASS drugs

Drug Information

Drug ID:	NPD4828
Drug Name:	Streptomycin
Molecular Formula:	C21H39N7O12
Canonical SMILES:	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/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/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1"
Standard InCHIKey:	UCSJYZPVAKXKNQ-HZYVHMACSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4828

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	133356
0.1-0.2	77648
0.2-0.3	705
0.3-0.4	6
0.4-0.5	3
0.5-0.6	3
0.6-0.7	5
0.7-0.8	4
0.8-0.85	3
0.85-0.9	0
0.9-0.95	4
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	NPC299614
High Similarity	1.0	NPC478574
High Similarity	1.0	NPC94319
High Similarity	0.9385	NPC478664
High Similarity	0.9385	NPC487063
High Similarity	0.9385	NPC489233
High Similarity	0.9048	NPC568077
Intermediate Similarity	0.8182	NPC140931
Intermediate Similarity	0.8182	NPC57436
Intermediate Similarity	0.8182	NPC611234
Intermediate Similarity	0.7857	NPC121479
Intermediate Similarity	0.7857	NPC611621
Intermediate Similarity	0.7465	NPC520521
Intermediate Similarity	0.7403	NPC128455
Remote Similarity	0.6829	NPC41074
Remote Similarity	0.6829	NPC508414
Remote Similarity	0.6582	NPC497815
Remote Similarity	0.6234	NPC538916
Remote Similarity	0.6216	NPC283971
Remote Similarity	0.55	NPC116392
Remote Similarity	0.5455	NPC600222
Remote Similarity	0.5455	NPC611964

Drug Structure

NPD4828 OpenBabel08211705272D 56 58 0 0 1 0 0 0 0 0999 V2000 -1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6622 -2.3283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1759 -3.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8701 -3.3065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1270 -3.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9680 -2.6884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -4.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1974 -0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -0.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8212 -3.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -4.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.2514 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 -2.7111 -2.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -5.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -0.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -4.5936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -5.2628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 0.7431 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 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000144
DrugBank	DB01082
ChEMBL	CHEMBL372795
IUPHAR/BPS
PharmaGKB	PA451512
KEGG Drug
PubChem CID	0
ChEBI	17076
CAS Number	57-92-1

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