NPASS drugs

Drug Information

Drug ID:	NPD6649
Drug Name:	Methylprednisolone Sodium Succinate
Molecular Formula:	C26H34O8.Na
Canonical SMILES:	[O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C.[Na+]
Standard InCHI:	"InChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1"
Standard InCHIKey:	FQISKWAFAHGMGT-SGJOWKDISA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6649

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	65761
0.1-0.2	140849
0.2-0.3	5084
0.3-0.4	33
0.4-0.5	6
0.5-0.6	1
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Remote Similarity	0.6571	NPC144956
Remote Similarity	0.6571	NPC608439
Remote Similarity	0.6	NPC44063
Remote Similarity	0.6	NPC235800
Remote Similarity	0.6	NPC488911
Remote Similarity	0.6	NPC611921
Remote Similarity	0.506	NPC2766

Drug Structure

NPD6649 OpenBabel08211710072D 37 39 0 0 1 0 0 0 0 0999 V2000 5.9514 -8.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 -5.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 -3.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4918 -6.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -5.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6448 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -4.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -7.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6454 -7.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 -3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 -7.7697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4921 -7.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 -6.3022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2557 -5.8132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7984 -7.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9503 -4.8348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4072 -3.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 -5.8127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7981 -6.3017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2554 -4.8353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4078 -4.3463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3705 -7.7863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -4.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -2.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 -2.3641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0152 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -3.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 -1.5174 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 6.7967 -3.3677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -4.1601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 1 0 0 0 14 18 1 0 0 0 0 15 27 2 0 0 0 0 16 10 1 1 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 6 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 6 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 32 2 0 0 0 0 22 34 1 0 0 0 0 23 24 1 6 0 0 0 24 2 1 6 0 0 0 25 26 1 1 0 0 0 26 20 1 6 0 0 0 26 33 1 0 0 0 0 28 36 1 0 0 0 0 33 37 1 0 0 0 0 M CHG 2 31 -1 35 1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	473.22
ALogP	-1.4587
MLogP	3.44
XLogP	0.725
HDA	8
HBD	2
Rotatable Bonds	13
TPSA	141.03
RO5 Violation	0