NPASS drugs

Drug Information

Drug ID:	NPD6059
Drug Name:	Fludroxycortide
Molecular Formula:	C24H33FO6
Canonical SMILES:	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C
Standard InCHI:	InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
Standard InCHIKey:	POPFMWWJOGLOIF-XWCQMRHXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6059

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	182
0.1-0.2	1026
0.2-0.3	3261
0.3-0.4	5827
0.4-0.5	9464
0.5-0.6	4636
0.6-0.7	4087
0.7-0.8	2290
0.8-0.85	113
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9646	NPC313528
High Similarity	0.8938	NPC178981
High Similarity	0.8673	NPC235077
High Similarity	0.8509	NPC163314
Intermediate Similarity	0.8475	NPC297179
Intermediate Similarity	0.8448	NPC471627
Intermediate Similarity	0.8448	NPC471173
Intermediate Similarity	0.8448	NPC52634
Intermediate Similarity	0.8443	NPC174367
Intermediate Similarity	0.8443	NPC47113

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6059 OpenBabel08211708292D 33 37 0 0 1 0 0 0 0 0999 V2000 1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 2.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 4.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 2.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 2.5491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4983 2.0623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0281 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.0097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 1.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7170 -0.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1848 2.0623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9260 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 2.5491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4983 1.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5723 0.7877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 4.9833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 4.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 0.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.2746 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 -2.8616 -2.3632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -0.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 12 27 2 0 0 0 0 13 8 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 6 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 1 0 0 0 17 20 1 0 0 0 0 17 28 1 6 0 0 0 18 29 2 0 0 0 0 19 24 1 1 0 0 0 19 30 1 0 0 0 0 20 22 1 6 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 3 1 6 0 0 0 23 24 1 1 0 0 0 24 18 1 6 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000418
DrugBank	DB00846
ChEMBL	CHEMBL1201012
IUPHAR/BPS	7606
PharmaGKB	PA164750513
KEGG Drug	D00328
PubChem CID	15209
ChEBI	5127
CAS Number	1524-88-5

Drug Properties

Molecular Weight	436.23
ALogP	-0.786
MLogP	3.33
XLogP	0.654
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	93.06
RO5 Violation	0