NPASS drugs

Drug Information

Drug ID:	NPD6616
Drug Name:	Fluocinonide
Molecular Formula:	C26H32F2O7
Canonical SMILES:	CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
Standard InCHI:	InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
Standard InCHIKey:	WJOHZNCJWYWUJD-IUGZLZTKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6616

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	187
0.1-0.2	988
0.2-0.3	3184
0.3-0.4	5677
0.4-0.5	9480
0.5-0.6	4853
0.6-0.7	4237
0.7-0.8	2167
0.8-0.85	111
0.85-0.9	5
0.9-0.95	0
0.95-1	1

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	0.9739	NPC313528
High Similarity	0.8696	NPC2766
High Similarity	0.8621	NPC235077
High Similarity	0.8618	NPC473255
High Similarity	0.8559	NPC178981
High Similarity	0.8522	NPC44063
Intermediate Similarity	0.8487	NPC471398
Intermediate Similarity	0.848	NPC473265
Intermediate Similarity	0.843	NPC297179
Intermediate Similarity	0.8413	NPC473888

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Drug Structure

NPD6616 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 3.1980 2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 1.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -4.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 -2.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 -3.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -2.3058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8077 -2.7712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4210 -3.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -4.1678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6138 -1.3747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8047 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -1.3756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9253 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -2.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0008 -1.3752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6141 -2.3053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1942 -0.9098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 -5.1275 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -1.3520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -4.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -0.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 0.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -0.7537 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 3.5167 0.0165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 22 1 0 0 0 0 3 22 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 14 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 15 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 33 1 0 0 0 0 13 29 2 0 0 0 0 13 33 1 0 0 0 0 14 30 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 6 0 0 0 16 25 1 1 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 27 1 1 0 0 0 19 25 1 6 0 0 0 19 31 1 0 0 0 0 20 32 2 0 0 0 0 21 26 1 1 0 0 0 21 34 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 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 20 1 6 0 0 0 26 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000421
DrugBank	DB01047
ChEMBL	CHEMBL1501
IUPHAR/BPS	7078
PharmaGKB	PA449664
KEGG Drug	D00325
PubChem CID	9642
ChEBI	5109
CAS Number	356-12-7

Drug Properties

Molecular Weight	494.21
ALogP	0.0861
MLogP	3.33
XLogP	1.893
HDA	7
HBD	1
Rotatable Bonds	12
TPSA	99.13
RO5 Violation	0