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:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5175

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	87996
0.1-0.2	122291
0.2-0.3	1439
0.3-0.4	10
0.4-0.5	1
0.5-0.6	1
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	0.7077	NPC331613
Intermediate Similarity	0.7077	NPC599856
Remote Similarity	0.5513	NPC313528

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	0
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