NPASS drugs

Drug Information

Drug ID:	NPD7638
Drug Name:	Fusidate Sodium
Molecular Formula:	C31H48O6.Na
Canonical SMILES:	CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)[O-])CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CCC2[C@]1(C)CC[C@H]([C@H]2C)O)O)C.[Na+]
Standard InCHI:	InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21?,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
Standard InCHIKey:	HJHVQCXHVMGZNC-DHUMWTJCSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7638

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	136
0.1-0.2	706
0.2-0.3	2562
0.3-0.4	4306
0.4-0.5	10637
0.5-0.6	4346
0.6-0.7	4262
0.7-0.8	3526
0.8-0.85	351
0.85-0.9	51
0.9-0.95	6
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9891	NPC251680
High Similarity	0.9192	NPC88701
High Similarity	0.9167	NPC25177
High Similarity	0.9167	NPC222875
High Similarity	0.9167	NPC295110
High Similarity	0.9167	NPC268829
High Similarity	0.9167	NPC247701
High Similarity	0.898	NPC160583
High Similarity	0.898	NPC97487
High Similarity	0.898	NPC189588

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Drug Structure

NPD7638 OpenBabel08211712022D 40 42 0 0 1 0 0 0 0 0999 V2000 5.1109 -0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2176 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -3.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -5.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -5.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5084 -2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -4.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -4.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -5.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 -3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 -4.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 -6.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7394 -3.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -5.9007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2992 -3.5090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1566 -5.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6417 -3.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9555 -3.5091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1279 -3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.4653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8383 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -4.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4704 -4.9438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2991 -4.4654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2171 -3.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -6.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7475 -1.7305 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7835 -3.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -1.9053 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -5.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -2.0745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 19 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 18 3 1 6 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 32 2 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 31 1 1 0 0 0 23 33 1 6 0 0 0 24 27 1 0 0 0 0 24 34 1 6 0 0 0 25 26 1 0 0 0 0 25 37 1 1 0 0 0 27 29 1 6 0 0 0 27 30 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 5 1 1 0 0 0 30 31 1 1 0 0 0 31 7 1 1 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M CHG 2 36 -1 38 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.34
ALogP	0.9445
MLogP	4.21
XLogP	5.423
HDA	6
HBD	2
Rotatable Bonds	16
TPSA	106.89
RO5 Violation	1