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 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	71990
0.1-0.2	131965
0.2-0.3	7560
0.3-0.4	146
0.4-0.5	57
0.5-0.6	14
0.6-0.7	1
0.7-0.8	2
0.8-0.85	3
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	0.8361	NPC44063
Intermediate Similarity	0.8361	NPC235800
Intermediate Similarity	0.8361	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	0.5541	NPC478926
Remote Similarity	0.5441	NPC62180
Remote Similarity	0.5352	NPC69144
Remote Similarity	0.5352	NPC217788
Remote Similarity	0.5211	NPC144956
Remote Similarity	0.5211	NPC608439
Remote Similarity	0.519	NPC488911
Remote Similarity	0.5125	NPC482048
Remote Similarity	0.5125	NPC611793
Remote Similarity	0.507	NPC158032
Remote Similarity	0.5065	NPC323031

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	0
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