NPASS drugs

Drug Information

Drug ID:	NPD6899
Drug Name:	Prednisolone Tebutate
Molecular Formula:	C27H38O6
Canonical SMILES:	O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	"InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1"
Standard InCHIKey:	HUMXXHTVHHLNRO-KAJVQRHHSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6899

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	66180
0.1-0.2	134805
0.2-0.3	10527
0.3-0.4	162
0.4-0.5	44
0.5-0.6	14
0.6-0.7	1
0.7-0.8	2
0.8-0.85	0
0.85-0.9	3
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
High Similarity	0.8983	NPC44063
High Similarity	0.8983	NPC235800
High Similarity	0.8983	NPC611921
Intermediate Similarity	0.7258	NPC334061
Intermediate Similarity	0.7258	NPC611819
Remote Similarity	0.6462	NPC530777
Remote Similarity	0.5758	NPC594777
Remote Similarity	0.5692	NPC197292
Remote Similarity	0.5692	NPC209342
Remote Similarity	0.5584	NPC488911
Remote Similarity	0.5541	NPC478926
Remote Similarity	0.5513	NPC482048
Remote Similarity	0.5513	NPC611793
Remote Similarity	0.5352	NPC69144
Remote Similarity	0.5352	NPC217788
Remote Similarity	0.5217	NPC62180
Remote Similarity	0.5211	NPC144956
Remote Similarity	0.5211	NPC608439
Remote Similarity	0.507	NPC158032
Remote Similarity	0.5065	NPC323031

Drug Structure

NPD6899 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 4.3726 2.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 3.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -3.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -1.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 -1.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 1.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -1.9566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8482 -1.4674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5434 -0.4887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 2.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -1.4670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7187 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -1.9562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8479 -0.4892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9649 -3.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 3.4965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.2372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.9789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 0.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 25 1 0 0 0 0 17 28 2 0 0 0 0 18 7 1 1 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 26 1 6 0 0 0 20 23 1 0 0 0 0 20 29 1 6 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 6 0 0 0 25 4 1 6 0 0 0 26 27 1 1 0 0 0 27 21 1 6 0 0 0 27 32 1 0 0 0 0 29 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.27
ALogP	1.1025
MLogP	3.77
XLogP	3.268
HDA	6
HBD	2
Rotatable Bonds	13
TPSA	100.9
RO5 Violation	0