NPASS drugs

Drug Information

Drug ID:	NPD6617
Drug Name:	Diflorasone Diacetate
Molecular Formula:	C26H32F2O7
Canonical SMILES:	CC(=O)O[C@@]1([C@@H](C)C[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/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
Standard InCHIKey:	BOBLHFUVNSFZPJ-JOYXJVLSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6617

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

NPD6617 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 -1.6386 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 -2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -0.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9583 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -2.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -1.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6109 -1.8584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2216 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -3.2528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4158 -0.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0005 0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -1.8580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8053 -0.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4160 -1.3934 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 2.4168 -4.2163 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -0.4386 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 3.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -3.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 1.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 2.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 0.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 0.8052 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 3 15 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 19 2 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 26 1 6 0 0 0 14 29 2 0 0 0 0 14 34 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 24 1 6 0 0 0 18 25 1 1 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 27 1 1 0 0 0 21 25 1 6 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 23 25 1 1 0 0 0 24 26 1 1 0 0 0 25 28 1 1 0 0 0 26 22 1 6 0 0 0 26 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001184
DrugBank
ChEMBL
IUPHAR/BPS	7068
PharmaGKB
KEGG Drug
PubChem CID	71414
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.21
ALogP	0.1811
MLogP	3.33
XLogP	2.118
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	106.97
RO5 Violation	0