NPASS drugs

Drug Information

Drug ID:	NPD4729
Drug Name:	Prednisolone Sodium Phosphate
Molecular Formula:	C21H29O8P.2Na
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-])C)C.[Na+].[Na+]
Standard InCHI:	InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
Standard InCHIKey:	VJZLQIPZNBPASX-OJJGEMKLSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4729

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	155
0.1-0.2	910
0.2-0.3	3556
0.3-0.4	7582
0.4-0.5	8817
0.5-0.6	4653
0.6-0.7	4131
0.7-0.8	1030
0.8-0.85	49
0.85-0.9	5
0.9-0.95	2
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
High Similarity	0.9293	NPC144956
High Similarity	0.9091	NPC18509
High Similarity	0.8762	NPC44063
High Similarity	0.8598	NPC2766
High Similarity	0.8586	NPC168027
High Similarity	0.8586	NPC185936
High Similarity	0.8519	NPC235077
Intermediate Similarity	0.8476	NPC311612
Intermediate Similarity	0.8426	NPC214644
Intermediate Similarity	0.8411	NPC185

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Drug Structure

NPD4729 OpenBabel08211705272D 34 35 0 0 1 0 0 0 0 0999 V2000 6.2504 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -3.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -1.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 -4.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2294 -3.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5365 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -3.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -2.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 -3.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -1.8340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7140 -1.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3188 -3.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4520 -2.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -2.7632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9276 -2.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0608 -2.3570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1051 -2.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8286 -3.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -4.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -1.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.5939 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4760 -5.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.5699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -1.5812 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -6.5459 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.9677 -5.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 -1.1064 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 29 1 0 0 0 0 12 19 1 0 0 0 0 13 22 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 23 1 1 0 0 0 17 24 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 25 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 26 30 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 M CHG 4 26 -1 27 -1 31 1 32 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	438.14
ALogP	-2.1491
MLogP	2.78
XLogP	-0.637
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	156.83
RO5 Violation	0