NPASS drugs

Drug Information

Drug ID:	NPD6847
Drug Name:	Difluprednate
Molecular Formula:	C27H34F2O7
Canonical SMILES:	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
Standard InCHI:	InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
Standard InCHIKey:	WYQPLTPSGFELIB-JTQPXKBDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6847

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	168
0.1-0.2	839
0.2-0.3	3063
0.3-0.4	6248
0.4-0.5	9304
0.5-0.6	4434
0.6-0.7	4353
0.7-0.8	2298
0.8-0.85	155
0.85-0.9	25
0.9-0.95	1
0.95-1	2

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9804	NPC2766
High Similarity	0.9608	NPC44063
High Similarity	0.902	NPC144956
High Similarity	0.8857	NPC235889
High Similarity	0.8824	NPC18509
High Similarity	0.8807	NPC71348
High Similarity	0.8774	NPC181265
High Similarity	0.8739	NPC270958
High Similarity	0.8716	NPC43775
High Similarity	0.8679	NPC137657

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Drug Structure

NPD6847 OpenBabel08211710072D 37 40 0 0 1 0 0 0 0 0999 V2000 -2.9527 2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 0.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -1.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -3.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 2.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 -2.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 -1.4311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6541 -1.9082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3079 -2.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4813 -3.3399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4804 -0.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 0.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -1.9077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8269 -0.4771 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 2.4807 -1.4307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4815 -4.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -0.4546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 3.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -3.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 1.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 0.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 30 2 0 0 0 0 15 35 1 0 0 0 0 16 31 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 6 0 0 0 18 27 1 1 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 28 1 1 0 0 0 21 27 1 6 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 34 2 0 0 0 0 23 36 1 0 0 0 0 24 27 1 1 0 0 0 25 26 1 1 0 0 0 26 22 1 6 0 0 0 26 36 1 0 0 0 0 27 29 1 1 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001297
DrugBank	DB06781
ChEMBL	CHEMBL1201749
IUPHAR/BPS	7474
PharmaGKB	PA165958405
KEGG Drug	D01266
PubChem CID	443936
ChEBI	31485
CAS Number	23674-86-4

Drug Properties

Molecular Weight	508.23
ALogP	0.2847
MLogP	3.44
XLogP	2.643
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	106.97
RO5 Violation	0