NPASS drugs

Drug Information

Drug ID:	NPD5697
Drug Name:	Prednisolone Acetate
Molecular Formula:	C23H30O6
Canonical SMILES:	CC(=O)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/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1"
Standard InCHIKey:	LRJOMUJRLNCICJ-JZYPGELDSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5697

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	66243
0.1-0.2	130778
0.2-0.3	14440
0.3-0.4	198
0.4-0.5	53
0.5-0.6	17
0.6-0.7	1
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	3

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	1.0	NPC44063
High Similarity	1.0	NPC235800
High Similarity	1.0	NPC611921
Intermediate Similarity	0.75	NPC334061
Intermediate Similarity	0.75	NPC611819
Remote Similarity	0.6667	NPC530777
Remote Similarity	0.5938	NPC594777
Remote Similarity	0.5873	NPC197292
Remote Similarity	0.5873	NPC209342
Remote Similarity	0.5733	NPC488911
Remote Similarity	0.5694	NPC478926
Remote Similarity	0.5658	NPC482048
Remote Similarity	0.5658	NPC611793
Remote Similarity	0.5507	NPC69144
Remote Similarity	0.5507	NPC217788
Remote Similarity	0.5441	NPC158032
Remote Similarity	0.5373	NPC62180
Remote Similarity	0.5362	NPC144956
Remote Similarity	0.5362	NPC608439
Remote Similarity	0.52	NPC323031
Remote Similarity	0.5143	NPC169375
Remote Similarity	0.5143	NPC254421
Remote Similarity	0.5132	NPC2766

Drug Structure

NPD5697 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 2.7816 1.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -3.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -1.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -1.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -3.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -2.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -2.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -1.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8460 -1.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5368 -0.4874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.4632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3827 -1.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8457 -0.4879 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 2.2587 3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9494 -3.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 2.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.9764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 0.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 24 2 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 5 1 1 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 6 0 0 0 18 20 1 0 0 0 0 18 26 1 6 0 0 0 19 27 2 0 0 0 0 20 21 1 6 0 0 0 21 2 1 6 0 0 0 22 23 1 1 0 0 0 23 19 1 6 0 0 0 23 28 1 0 0 0 0 26 30 1 0 0 0 0 28 31 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	402.2
ALogP	-0.4786
MLogP	3.33
XLogP	1.332
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	100.9
RO5 Violation	0