NPASS drugs

Drug Information

Drug ID:	NPD5794
Drug Name:	Paromomycin Sulfate
Molecular Formula:	C23H45N5O14.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](CO)[C@H]([C@@H]([C@H]1N)O)O)N
Standard InCHI:	"InChI=1S/C23H45N5O14.H2O4S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-5(2,3)4/h5-23,29-36H,1-4,24-28H2;(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:	LJRDOKAZOAKLDU-UDXJMMFXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5794

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	115274
0.1-0.2	92326
0.2-0.3	4038
0.3-0.4	56
0.4-0.5	17
0.5-0.6	3
0.6-0.7	11
0.7-0.8	6
0.8-0.85	2
0.85-0.9	3
0.9-0.95	4
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	0.9167	NPC611441
High Similarity	0.9167	NPC568142
High Similarity	0.9167	NPC573759
High Similarity	0.9167	NPC592740
High Similarity	0.85	NPC611963
High Similarity	0.85	NPC564340
High Similarity	0.85	NPC581720
Intermediate Similarity	0.8167	NPC506976
Intermediate Similarity	0.8167	NPC563546
Intermediate Similarity	0.7794	NPC542895
Intermediate Similarity	0.7794	NPC559965
Intermediate Similarity	0.7015	NPC506484
Intermediate Similarity	0.7015	NPC513869
Intermediate Similarity	0.7015	NPC551092
Intermediate Similarity	0.7015	NPC575207
Remote Similarity	0.6984	NPC611914
Remote Similarity	0.6984	NPC589299
Remote Similarity	0.6818	NPC523807
Remote Similarity	0.6508	NPC606532
Remote Similarity	0.6418	NPC497825
Remote Similarity	0.6418	NPC519469
Remote Similarity	0.6418	NPC539880
Remote Similarity	0.6418	NPC544422
Remote Similarity	0.6418	NPC557727
Remote Similarity	0.6301	NPC527051
Remote Similarity	0.6026	NPC602333
Remote Similarity	0.527	NPC607776
Remote Similarity	0.5143	NPC548723
Remote Similarity	0.5143	NPC579324

Drug Structure

NPD5794 OpenBabel08211708292D 67 69 0 0 1 0 0 0 0 0999 V2000 7.4914 -8.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 -3.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -5.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 -8.2339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3439 -8.2339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6362 -3.7884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1964 -3.8042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0809 -4.9496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7934 -2.1956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9014 -4.7885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6389 -7.2495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2358 -2.8891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0489 -3.3120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8144 -2.0928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9014 -3.8042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5360 -4.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3439 -7.2495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5731 -4.0971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4914 -6.7573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1938 -3.0949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0489 -5.2807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6389 -5.2807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0786 -4.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -8.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -8.7260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -1.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7539 -5.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 -2.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -5.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -6.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0489 -2.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -1.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7539 -3.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -3.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 -3.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -4.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -5.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0489 -6.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 -3.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 -5.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1063 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1063 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1063 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1063 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1063 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -8.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 -9.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -9.7104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0489 -8.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -1.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7539 -6.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6063 -4.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -1.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -6.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -7.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -1.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9014 -1.8354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6063 -3.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 -2.6802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9724 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6063 -1.1340 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 29 1 0 0 0 0 4 30 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 1 0 0 0 6 18 1 0 0 0 0 6 26 1 1 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 6 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 27 1 1 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 1 0 0 0 12 20 1 0 0 0 0 12 31 1 6 0 0 0 13 15 1 0 0 0 0 13 32 1 1 0 0 0 14 16 1 0 0 0 0 14 33 1 1 0 0 0 15 34 1 6 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 6 0 0 0 19 41 1 1 0 0 0 20 42 1 1 0 0 0 21 37 1 0 0 0 0 21 41 1 1 0 0 0 22 38 1 0 0 0 0 22 40 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 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 43 47 1 0 0 0 0 43 66 1 0 0 0 0 44 47 1 0 0 0 0 44 67 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	615.3
ALogP	-9.0195
MLogP	1.9
XLogP	-6.847
HDA	19
HBD	13
Rotatable Bonds	22
TPSA	347.32
RO5 Violation	2