NPASS drugs

Drug Information

Drug ID:	NPD6054
Drug Name:	Desonide
Molecular Formula:	C24H32O6
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]1CCC1=CC(=O)C=C[C@]21C)(C)C
Standard InCHI:	"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1"
Standard InCHIKey:	WBGKWQHBNHJJPZ-LECWWXJVSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6054

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	65113
0.1-0.2	139703
0.2-0.3	6721
0.3-0.4	173
0.4-0.5	19
0.5-0.6	9
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	0.5362	NPC594777
Remote Similarity	0.5352	NPC334061
Remote Similarity	0.5352	NPC611819
Remote Similarity	0.5309	NPC313528
Remote Similarity	0.5294	NPC197292
Remote Similarity	0.5294	NPC209342
Remote Similarity	0.5139	NPC530777
Remote Similarity	0.5068	NPC169375
Remote Similarity	0.5068	NPC254421

Drug Structure

NPD6054 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.8930 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -4.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 -2.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 -2.5473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4973 -2.0608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1825 -1.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7157 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1825 -2.0608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9254 -0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -2.5473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4973 -1.0878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5719 -0.7872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2552 1.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -4.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 -0.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -1.2736 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 2.8595 2.3615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 0.3716 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 1 0 0 0 0 5 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 14 26 2 0 0 0 0 15 6 1 1 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 6 0 0 0 17 20 1 0 0 0 0 17 27 1 6 0 0 0 18 28 2 0 0 0 0 19 24 1 1 0 0 0 19 29 1 0 0 0 0 20 22 1 6 0 0 0 21 29 1 0 0 0 0 21 30 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 30 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001188
DrugBank	DB01260
ChEMBL	CHEMBL1201109
IUPHAR/BPS	7066
PharmaGKB	PA164776996
KEGG Drug	D03696
PubChem CID	5311066
ChEBI	204734
CAS Number	638-94-8

Drug Properties

Molecular Weight	416.22
ALogP	-0.889
MLogP	3.44
XLogP	1.404
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	93.06
RO5 Violation	0