NPASS drugs

Drug Information

Drug ID:	NPD6016
Drug Name:	Flunisolide
Molecular Formula:	C24H31FO6
Canonical SMILES:	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C
Standard InCHI:	"InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1"
Standard InCHIKey:	XSFJVAJPIHIPKU-XWCQMRHXSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6016

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	69663
0.1-0.2	139656
0.2-0.3	2397
0.3-0.4	22
0.4-0.5	1
0.5-0.6	0
0.6-0.7	1
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	0.6711	NPC313528

Drug Structure

NPD6016 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 2.5491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4983 2.0623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0281 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 1.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1848 2.0623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9260 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 2.5491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4983 1.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5723 0.7877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 4.9833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 4.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 0.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 8 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 6 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 1 0 0 0 17 20 1 0 0 0 0 17 28 1 6 0 0 0 18 29 2 0 0 0 0 19 24 1 1 0 0 0 19 30 1 0 0 0 0 20 22 1 6 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 3 1 6 0 0 0 23 24 1 1 0 0 0 24 18 1 6 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001046
DrugBank	DB00180
ChEMBL	CHEMBL1512
IUPHAR/BPS	7076
PharmaGKB	PA449661
KEGG Drug
PubChem CID	0
ChEBI	5106
CAS Number

Drug Properties

Molecular Weight	434.21
ALogP	-0.5221
MLogP	3.33
XLogP	1.122
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	93.06
RO5 Violation	0