NPASS drugs

Drug Information

Drug ID:	NPD5135
Drug Name:	fluticasone
Molecular Formula:	C22H27F3O4S
Canonical SMILES:	FCSC(=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/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1"
Standard InCHIKey:	MGNNYOODZCAHBA-GQKYHHCASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5135

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	76337
0.1-0.2	133350
0.2-0.3	2046
0.3-0.4	3
0.4-0.5	1
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5132	NPC331613
Remote Similarity	0.5132	NPC599856
Remote Similarity	0.506	NPC313528

Drug Structure

NPD5135 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.7170 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 -1.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -3.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -2.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 2.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -0.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0618 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -1.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6879 -1.9473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3756 -2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -3.4083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5312 -0.4864 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 3.3753 -1.9468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8438 -0.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5315 -1.4600 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 0.4038 2.8771 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -4.4179 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -0.9589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 -3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9252 1.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.6242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 0.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -0.2371 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 23 1 0 0 0 0 10 30 1 0 0 0 0 11 22 1 1 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 6 0 0 0 14 21 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 24 1 1 0 0 0 17 21 1 6 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 30 1 0 0 0 0 19 21 1 1 0 0 0 20 22 1 1 0 0 0 21 25 1 1 0 0 0 22 18 1 6 0 0 0 22 29 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001380
DrugBank
ChEMBL
IUPHAR/BPS	6699
PharmaGKB
KEGG Drug
PubChem CID	5311101
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.16
ALogP	1.0572
MLogP	3
XLogP	2.396
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	99.9
RO5 Violation	0