NPASS drugs

Drug Information

Drug ID:	NPD5249
Drug Name:	"dexamethasone sodium phosphate (erythrocyte encapsulated), Urbino University/EryDel"
Molecular Formula:	C22H30FO8P
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C
Standard InCHI:	"InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1"
Standard InCHIKey:	VQODGRNSFPNSQE-CXSFZGCWSA-L
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5249

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	72565
0.1-0.2	134510
0.2-0.3	4592
0.3-0.4	68
0.4-0.5	1
0.5-0.6	2
0.6-0.7	0
0.7-0.8	2
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
Intermediate Similarity	0.7463	NPC331613
Intermediate Similarity	0.7463	NPC599856
Remote Similarity	0.5769	NPC481929
Remote Similarity	0.5769	NPC608433

Drug Structure

NPD5249 OpenBabel08211706322D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.2243 -4.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 0.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -1.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 -1.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -3.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -3.6948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6042 -0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 -1.7351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4269 -2.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0213 -0.4782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8449 -2.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -0.1263 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4986 -2.0870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9496 -0.7798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7728 -2.7406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7414 0.1997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8787 1.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 0.4765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -3.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.9756 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9756 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 0.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 -4.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 22 1 6 0 0 0 13 19 1 0 0 0 0 14 24 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 6 0 0 0 16 20 1 1 0 0 0 17 21 1 1 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 6 0 0 0 20 22 1 6 0 0 0 21 23 1 6 0 0 0 22 18 1 1 0 0 0 22 27 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 28 32 1 0 0 0 0 29 32 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 M CHG 2 28 -1 29 -1 M END $$$$

External Identifiers

TTD	DIB000877
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.15
ALogP	-2.2354
MLogP	2.78
XLogP	-0.52
HDA	8
HBD	2
Rotatable Bonds	12
TPSA	156.83
RO5 Violation	0