NPASS drugs

Drug Information

Drug ID:	NPD5222
Drug Name:	Desoximetasone
Molecular Formula:	C22H29FO4
Canonical SMILES:	OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
Standard InCHI:	"InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1"
Standard InCHIKey:	VWVSBHGCDBMOOT-IIEHVVJPSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5222

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	72879
0.1-0.2	132621
0.2-0.3	6124
0.3-0.4	110
0.4-0.5	2
0.5-0.6	2
0.6-0.7	2
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	0.6615	NPC331613
Remote Similarity	0.6615	NPC599856
Remote Similarity	0.5616	NPC481929
Remote Similarity	0.5616	NPC608433

Drug Structure

NPD5222 OpenBabel08211706322D 29 32 0 0 1 0 0 0 0 0999 V2000 -4.1137 -1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -0.9427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8170 1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 0.4717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6340 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4514 -2.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4511 -1.4144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6340 -0.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8170 0.4717 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 1.6796 -0.9697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -3.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 1.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 -2.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 -4.2006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 -2.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 1 1 6 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 25 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 6 0 0 0 16 20 1 1 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 22 1 1 0 0 0 18 27 1 0 0 0 0 19 20 1 1 0 0 0 20 2 1 1 0 0 0 21 22 1 6 0 0 0 22 23 1 6 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001185
DrugBank	DB00547
ChEMBL	CHEMBL1766
IUPHAR/BPS	7067
PharmaGKB	PA164746011
KEGG Drug
PubChem CID	5311067
ChEBI	691037
CAS Number	382-67-2

Drug Properties

Molecular Weight	376.2
ALogP	-0.3435
MLogP	3.33
XLogP	2.289
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	74.6
RO5 Violation	0