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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5956

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	81825
0.1-0.2	128972
0.2-0.3	939
0.3-0.4	2
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7534	NPC313528

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	0
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