NPASS drugs

Drug Information

Drug ID:	NPD4696
Drug Name:	Prednisolone
Molecular Formula:	C21H28O5
Canonical SMILES:	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/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	OIGNJSKKLXVSLS-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4696

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	142
0.1-0.2	817
0.2-0.3	3095
0.3-0.4	6593
0.4-0.5	9159
0.5-0.6	4502
0.6-0.7	4167
0.7-0.8	2092
0.8-0.85	251
0.85-0.9	60
0.9-0.95	10
0.95-1	2

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	NPC144956
High Similarity	0.9783	NPC18509
High Similarity	0.9388	NPC44063
High Similarity	0.9239	NPC185936
High Similarity	0.9239	NPC168027
High Similarity	0.92	NPC2766
High Similarity	0.9109	NPC235077
High Similarity	0.9082	NPC311612
High Similarity	0.9022	NPC310010
High Similarity	0.9022	NPC326627

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Drug Structure

NPD4696 OpenBabel08211705262D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.3770 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -1.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -2.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -2.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -1.9490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8443 -1.4616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5327 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -1.4616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3770 -1.9490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8443 -0.4874 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 -1.1279 2.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -3.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 -0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 1.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 0.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 0.1859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 23 2 0 0 0 0 14 4 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 1 0 0 0 16 18 1 0 0 0 0 16 24 1 1 0 0 0 17 25 2 0 0 0 0 18 19 1 1 0 0 0 19 1 1 1 0 0 0 20 21 1 6 0 0 0 21 17 1 1 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000419; DIB011425
DrugBank	DB00860
ChEMBL	CHEMBL131
IUPHAR/BPS	2866
PharmaGKB	PA451096
KEGG Drug	D00472
PubChem CID	5755
ChEBI	8378
CAS Number	50-24-8

Drug Properties

Molecular Weight	360.19
ALogP	-0.8577
MLogP	3.22
XLogP	1.021
HDA	5
HBD	3
Rotatable Bonds	7
TPSA	94.83
RO5 Violation	0