NPASS drugs

Drug Information

Drug ID:	NPD5175
Drug Name:	Flumethasone
Molecular Formula:	C22H28F2O5
Canonical SMILES:	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
Standard InCHI:	InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
Standard InCHIKey:	WXURHACBFYSXBI-GQKYHHCASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5175

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	146
0.1-0.2	865
0.2-0.3	3290
0.3-0.4	7107
0.4-0.5	8990
0.5-0.6	4580
0.6-0.7	4154
0.7-0.8	1574
0.8-0.85	164
0.85-0.9	15
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	0.9684	NPC144956
High Similarity	0.9474	NPC18509
High Similarity	0.9307	NPC2766
High Similarity	0.9216	NPC235077
High Similarity	0.9109	NPC44063
High Similarity	0.8947	NPC168027
High Similarity	0.8947	NPC185936
High Similarity	0.8812	NPC311612
High Similarity	0.875	NPC214644
High Similarity	0.8738	NPC185

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Drug Structure

NPD5175 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.7170 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 1.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 0.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0610 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 1.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6874 1.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3748 2.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 3.4090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5311 0.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 1.9477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8437 0.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5311 1.4606 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 2.5312 4.4185 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 0.9598 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -2.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 3.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -2.5272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -0.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 22 1 6 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 1 0 0 0 14 21 1 6 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 23 1 6 0 0 0 17 21 1 1 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 6 0 0 0 20 22 1 6 0 0 0 21 24 1 6 0 0 0 22 18 1 1 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000814
DrugBank	DB00663
ChEMBL	CHEMBL1201392
IUPHAR/BPS
PharmaGKB	PA164749388
KEGG Drug	D04208
PubChem CID
ChEBI	34764
CAS Number	2135-17-3

Drug Properties

Molecular Weight	410.19
ALogP	-0.5771
MLogP	3.11
XLogP	1.067
HDA	5
HBD	3
Rotatable Bonds	10
TPSA	94.83
RO5 Violation	0