NPASS drugs

Drug Information

Drug ID:	NPD4833
Drug Name:	Dihydrostreptomycin
Molecular Formula:	C21H41N7O12
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)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
Standard InCHI:	"InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(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:	ASXBYYWOLISCLQ-HZYVHMACSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4833

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	152637
0.1-0.2	58569
0.2-0.3	504
0.3-0.4	6
0.4-0.5	3
0.5-0.6	4
0.6-0.7	3
0.7-0.8	5
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	2

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	NPC57436
High Similarity	1.0	NPC611234
High Similarity	0.9219	NPC121479
High Similarity	0.9219	NPC611621
Intermediate Similarity	0.8182	NPC299614
Intermediate Similarity	0.8182	NPC478574
Intermediate Similarity	0.8182	NPC94319
Intermediate Similarity	0.7879	NPC568077
Intermediate Similarity	0.7714	NPC478664
Intermediate Similarity	0.7714	NPC487063
Intermediate Similarity	0.7714	NPC489233
Intermediate Similarity	0.7612	NPC283971
Remote Similarity	0.662	NPC140931
Remote Similarity	0.6098	NPC128455
Remote Similarity	0.6053	NPC520521
Remote Similarity	0.5732	NPC497815
Remote Similarity	0.5632	NPC41074
Remote Similarity	0.5632	NPC508414
Remote Similarity	0.5062	NPC116392

Drug Structure

NPD4833 OpenBabel08211705272D 57 59 0 0 1 0 0 0 0 0999 V2000 0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1808 -1.1636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3920 2.6483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6977 3.0085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0468 -0.6636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6488 3.3175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1840 1.6702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0468 0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2330 1.3612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4898 2.0303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5509 3.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 3.3686 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 -2.8078 4.6046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 4.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.3904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 4.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 2.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -1.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 4.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 1.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -1.6092 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 3.3147 -0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 5.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 5.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 3.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 2.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 3.7287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 5.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 2.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 4.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -3.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -2.5602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.6636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 4.9648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 1.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -0.2861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.3523 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 1 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 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 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	583.28
ALogP	-6.1067
MLogP	1.68
XLogP	-3.775
HDA	19
HBD	15
Rotatable Bonds	23
TPSA	334.59
RO5 Violation	3