NPASS drugs

Drug Information

Drug ID:	NPD5251
Drug Name:	Dexamethasone 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+/m1/s1
Standard InCHIKey:	VQODGRNSFPNSQE-CXSFZGCWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5251

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	164
0.1-0.2	935
0.2-0.3	3691
0.3-0.4	7999
0.4-0.5	8631
0.5-0.6	4707
0.6-0.7	3946
0.7-0.8	796
0.8-0.85	16
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9109	NPC144956
High Similarity	0.8911	NPC18509
High Similarity	0.8785	NPC2766
High Similarity	0.8704	NPC235077
High Similarity	0.8598	NPC44063
Intermediate Similarity	0.8416	NPC168027
Intermediate Similarity	0.8416	NPC185936
Intermediate Similarity	0.8318	NPC311612
Intermediate Similarity	0.8273	NPC214644
Intermediate Similarity	0.8257	NPC185

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5251 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 2 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 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 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
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