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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6650

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	59632
0.1-0.2	143345
0.2-0.3	8706
0.3-0.4	43
0.4-0.5	6
0.5-0.6	3
0.6-0.7	4
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	0.6479	NPC144956
Remote Similarity	0.6479	NPC608439
Remote Similarity	0.6049	NPC482048
Remote Similarity	0.6049	NPC611793
Remote Similarity	0.5921	NPC44063
Remote Similarity	0.5921	NPC235800
Remote Similarity	0.5921	NPC611921

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	0
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