NPASS drugs

Drug Information

Drug ID:	NPD6012
Drug Name:	Paramethasone Acetate
Molecular Formula:	C24H31FO6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
Standard InCHI:	"InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1"
Standard InCHIKey:	HYRKAAMZBDSJFJ-LFDBJOOHSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6012

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	70785
0.1-0.2	134524
0.2-0.3	6396
0.3-0.4	31
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	0.5067	NPC44063
Remote Similarity	0.5067	NPC235800
Remote Similarity	0.5067	NPC611921

Drug Structure

NPD6012 OpenBabel08211708292D 33 36 0 0 1 0 0 0 0 0999 V2000 -1.7196 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 0.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 1.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 3.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.4879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0565 -2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 2.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8450 1.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3800 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 3.4142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5350 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.4629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3800 1.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8450 0.4878 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 2.5351 4.4253 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 -1.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9446 3.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -0.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -2.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 0.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 12 24 1 6 0 0 0 13 26 2 0 0 0 0 13 31 1 0 0 0 0 14 27 2 0 0 0 0 15 9 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 1 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 25 1 6 0 0 0 19 21 1 0 0 0 0 19 28 1 1 0 0 0 20 29 2 0 0 0 0 21 22 1 1 0 0 0 22 3 1 1 0 0 0 23 24 1 6 0 0 0 24 20 1 1 0 0 0 24 30 1 0 0 0 0 28 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.21
ALogP	-0.4271
MLogP	3.33
XLogP	1.347
HDA	6
HBD	2
Rotatable Bonds	11
TPSA	100.9
RO5 Violation	0