NPASS drugs

Drug Information

Drug ID:	NPD5988
Drug Name:	Fluocinolone Acetonide
Molecular Formula:	C24H30F2O6
Canonical SMILES:	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/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Standard InCHIKey:	FEBLZLNTKCEFIT-VSXGLTOVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5988

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	184
0.1-0.2	1000
0.2-0.3	3237
0.3-0.4	5740
0.4-0.5	9639
0.5-0.6	5119
0.6-0.7	4231
0.7-0.8	1674
0.8-0.85	62
0.85-0.9	3
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	1.0	NPC313528
High Similarity	0.885	NPC235077
High Similarity	0.8621	NPC178981
High Similarity	0.8596	NPC2766
Intermediate Similarity	0.8462	NPC471627
Intermediate Similarity	0.8462	NPC471173
Intermediate Similarity	0.8421	NPC44063
Intermediate Similarity	0.8374	NPC473255
Intermediate Similarity	0.8319	NPC302471
Intermediate Similarity	0.825	NPC218970

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Drug Structure

NPD5988 OpenBabel08211708292D 34 38 0 0 1 0 0 0 0 0999 V2000 0.9224 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -2.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -4.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -2.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -2.2975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8003 -2.7614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4073 -3.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -4.1530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6037 -1.3703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7980 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -1.3703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9218 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -2.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9967 -1.3703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6037 -2.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1932 -0.9064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6038 -5.1091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -1.3469 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 1.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -4.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -0.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -0.7506 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 -3.4027 0.9491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 0.0155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 1 0 0 0 14 23 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 25 1 6 0 0 0 17 23 1 1 0 0 0 17 29 1 0 0 0 0 18 30 2 0 0 0 0 19 24 1 6 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 6 0 0 0 22 24 1 6 0 0 0 23 26 1 6 0 0 0 24 18 1 1 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000813
DrugBank	DB00591
ChEMBL	CHEMBL989
IUPHAR/BPS	7077
PharmaGKB	PA164754912
KEGG Drug	D01825
PubChem CID	6215
ChEBI	31623
CAS Number	67-73-2

Drug Properties

Molecular Weight	452.20
ALogP	-0.293
MLogP	3.22
XLogP	1.153
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	93.06
RO5 Violation	0