NPASS drugs

Drug Information

Drug ID:	NPD6650
Drug Name:	Methylprednisolone Hemisuccinate
Molecular Formula:	C26H34O8
Canonical SMILES:	OC(=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
Standard InCHI:	InChI=1S/C26H34O8/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)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1
Standard InCHIKey:	IMBXEJJVJRTNOW-XYMSELFBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6650

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	170
0.1-0.2	831
0.2-0.3	2989
0.3-0.4	6005
0.4-0.5	9184
0.5-0.6	4491
0.6-0.7	4245
0.7-0.8	2629
0.8-0.85	295
0.85-0.9	46
0.9-0.95	4
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	0.9608	NPC44063
High Similarity	0.9423	NPC2766
High Similarity	0.9083	NPC270958
High Similarity	0.902	NPC144956
High Similarity	0.9	NPC471854
High Similarity	0.8981	NPC475524
High Similarity	0.8981	NPC100267
High Similarity	0.8981	NPC71348
High Similarity	0.8919	NPC118638
High Similarity	0.8919	NPC311554

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Drug Structure

NPD6650 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 2.5450 -4.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 3.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 2.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2394 -1.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -2.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -3.4253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0871 -2.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -1.9570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8483 -1.4677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3925 -2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -1.4672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3922 -1.9565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8481 -0.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9660 -3.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 1.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 3.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 3.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 2.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 0.9791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 1.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 0.1863 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 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	474.23
ALogP	-0.7809
MLogP	3.44
XLogP	1.206
HDA	8
HBD	3
Rotatable Bonds	13
TPSA	138.2
RO5 Violation	0