NPASS drugs

Drug Information

Drug ID:	NPD5956
Drug Name:	Flucloronide
Molecular Formula:	C24H29Cl2FO5
Canonical SMILES:	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](Cl)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)Cl)(C)C
Standard InCHI:	InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
Standard InCHIKey:	NJNWEGFJCGYWQT-VSXGLTOVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5956

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	1139
0.2-0.3	4106
0.3-0.4	8287
0.4-0.5	8360
0.5-0.6	5776
0.6-0.7	2945
0.7-0.8	92
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.848	NPC313528
Intermediate Similarity	0.777	NPC473396
Intermediate Similarity	0.7721	NPC198361
Intermediate Similarity	0.7698	NPC178981
Intermediate Similarity	0.7609	NPC245017
Intermediate Similarity	0.76	NPC235077
Intermediate Similarity	0.7561	NPC470309
Intermediate Similarity	0.75	NPC471398
Intermediate Similarity	0.748	NPC121566
Intermediate Similarity	0.748	NPC100955

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Drug Structure

NPD5956 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.9198 -1.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 -0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 1.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 4.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 2.2910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7952 2.7536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3977 3.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 4.1413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5964 1.3664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7929 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 1.3665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9192 -0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 2.7535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9939 1.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5964 2.2910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1927 0.9039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4221 0.8897 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 1.3416 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 5.0947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -0.0223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 4.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -0.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 0.7485 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 3.3931 -0.9465 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 28 1 0 0 0 0 12 29 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 27 1 6 0 0 0 17 23 1 1 0 0 0 17 25 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 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08973
ChEMBL	CHEMBL461332
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135787
CAS Number	3693-39-8

Drug Properties

Molecular Weight	486.14
ALogP	1.1762
MLogP	3.22
XLogP	2.601
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	72.83
RO5 Violation	0