NPASS drugs

Drug Information

Drug ID:	NPD5250
Drug Name:	Betamethasone Phosphoric Acid
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)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1"
Standard InCHIKey:	VQODGRNSFPNSQE-DVTGEIKXSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5250

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	68193
0.1-0.2	138778
0.2-0.3	4729
0.3-0.4	35
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	0.7353	NPC331613
Intermediate Similarity	0.7353	NPC599856
Remote Similarity	0.55	NPC481929
Remote Similarity	0.55	NPC608433

Drug Structure

NPD5250 OpenBabel08211706322D 36 39 0 0 1 0 0 0 0 0999 V2000 -1.2258 -4.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8147 -1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 0.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -3.6995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6114 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -1.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4313 -2.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0252 -0.4788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8460 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -0.1265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5018 -2.0897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9547 -0.7808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7751 -2.7441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7465 0.1985 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8875 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -3.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9769 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 -1.8926 0.7791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 -4.2438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.4653 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 1 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 28 35 1 0 0 0 0 29 32 1 0 0 0 0 29 36 1 0 0 0 0 30 32 2 0 0 0 0 31 32 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	472.17
ALogP	-0.8798
MLogP	2.78
XLogP	-0.52
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	151.17
RO5 Violation	0