NPASS drugs

Drug Information

Drug ID:	NPD3208
Drug Name:	Tobramycin
Molecular Formula:	C18H37N5O9
Canonical SMILES:	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N
Standard InCHI:	"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1"
Standard InCHIKey:	NLVFBUXFDBBNBW-PBSUHMDJSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3208

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	141713
0.1-0.2	68982
0.2-0.3	917
0.3-0.4	73
0.4-0.5	34
0.5-0.6	8
0.6-0.7	8
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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	NPC314408
High Similarity	1.0	NPC611979
Intermediate Similarity	0.7143	NPC552868
Intermediate Similarity	0.7143	NPC611754
Intermediate Similarity	0.7049	NPC507103
Remote Similarity	0.6557	NPC607776
Remote Similarity	0.6491	NPC43850
Remote Similarity	0.6491	NPC485811
Remote Similarity	0.6491	NPC505645
Remote Similarity	0.6491	NPC599806
Remote Similarity	0.6316	NPC509178
Remote Similarity	0.6316	NPC539096
Remote Similarity	0.6316	NPC581607
Remote Similarity	0.5968	NPC477060
Remote Similarity	0.5968	NPC506438
Remote Similarity	0.5968	NPC608466
Remote Similarity	0.5469	NPC594692
Remote Similarity	0.5088	NPC520165
Remote Similarity	0.5075	NPC579461
Remote Similarity	0.5072	NPC560541
Remote Similarity	0.5072	NPC573066

Drug Structure

NPD3208 OpenBabel08211702562D 47 49 0 0 1 0 0 0 0 0999 V2000 -0.8487 -3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -3.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -2.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0922 -0.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -2.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0922 -2.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6974 0.9800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6974 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8487 -1.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6974 -1.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.9600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2435 -1.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8487 -0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9409 -4.4100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -3.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -3.4300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 1.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -0.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -2.4500 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 -3.3948 -0.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -5.3900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -4.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6383 -2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -0.0000 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 7 1 0 0 0 0 2 8 1 0 0 0 0 3 19 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 6 0 0 0 6 16 1 0 0 0 0 6 21 1 6 0 0 0 7 17 1 0 0 0 0 7 22 1 1 0 0 0 8 9 1 0 0 0 0 8 25 1 1 0 0 0 9 3 1 6 0 0 0 9 29 1 0 0 0 0 10 4 1 6 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 6 0 0 0 12 26 1 1 0 0 0 13 18 1 0 0 0 0 13 27 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 6 0 0 0 15 31 1 1 0 0 0 16 32 1 1 0 0 0 17 29 1 0 0 0 0 17 31 1 1 0 0 0 18 30 1 0 0 0 0 18 32 1 1 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000110; DIB014956
DrugBank	DB00684
ChEMBL	CHEMBL1747
IUPHAR/BPS
PharmaGKB	PA451704
KEGG Drug	D00063
PubChem CID	0
ChEBI	28864
CAS Number	32986-56-4

Drug Properties

Molecular Weight	467.26
ALogP	-7.5606
MLogP	1.9
XLogP	-5.381
HDA	14
HBD	10
Rotatable Bonds	16
TPSA	268.17
RO5 Violation	2