NPASS drugs

Drug Information

Drug ID:	NPD6334
Drug Name:	Deflazacort
Molecular Formula:	C25H31NO6
Canonical SMILES:	CC(=O)OCC(=O)[C@@]12N=C(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
Standard InCHI:	"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1"
Standard InCHIKey:	FBHSPRKOSMHSIF-GRMWVWQJSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6334

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	68215
0.1-0.2	130727
0.2-0.3	12595
0.3-0.4	163
0.4-0.5	29
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	0.5526	NPC44063
Remote Similarity	0.5526	NPC235800
Remote Similarity	0.5526	NPC611921
Remote Similarity	0.5278	NPC594777
Remote Similarity	0.5211	NPC197292
Remote Similarity	0.5211	NPC209342
Remote Similarity	0.5132	NPC69144
Remote Similarity	0.5132	NPC217788
Remote Similarity	0.5067	NPC158032

Drug Structure

NPD6334 OpenBabel08211709092D 33 37 0 0 1 0 0 0 0 0999 V2000 -1.7138 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -2.7703 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 3.1848 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 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 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 1.3209 -1.6772 0.0000 C 0 0 0 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 -0.0435 -2.6685 0.0000 C 0 0 0 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 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 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 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -3.4562 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 2.6853 -0.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -1.7790 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 4.0281 -0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 31 1 0 0 0 0 13 26 2 0 0 0 0 13 32 1 0 0 0 0 14 27 2 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 16 28 2 0 0 0 0 17 6 1 6 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 1 0 0 0 19 22 1 0 0 0 0 19 29 1 1 0 0 0 20 30 2 0 0 0 0 21 25 1 6 0 0 0 21 32 1 0 0 0 0 22 23 1 1 0 0 0 23 3 1 1 0 0 0 24 25 1 6 0 0 0 25 20 1 1 0 0 0 25 26 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB11921
ChEMBL	CHEMBL1201891
IUPHAR/BPS	9477
PharmaGKB
KEGG Drug	D03671
PubChem CID	0
ChEBI	135720
CAS Number	14484-47-0

Drug Properties

Molecular Weight	441.22
ALogP	-0.2473
MLogP	3.44
XLogP	1.915
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	102.26
RO5 Violation	0