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:	Phase 4
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4696

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	79833
0.1-0.2	123422
0.2-0.3	8195
0.3-0.4	188
0.4-0.5	68
0.5-0.6	13
0.6-0.7	8
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC334061
High Similarity	1.0	NPC611819
Intermediate Similarity	0.7544	NPC530777
Intermediate Similarity	0.75	NPC44063
Intermediate Similarity	0.75	NPC235800
Intermediate Similarity	0.75	NPC611921
Intermediate Similarity	0.7193	NPC62180
Intermediate Similarity	0.7119	NPC144956
Intermediate Similarity	0.7119	NPC608439
Remote Similarity	0.6667	NPC18509
Remote Similarity	0.6667	NPC131756
Remote Similarity	0.6667	NPC319582
Remote Similarity	0.6667	NPC599892
Remote Similarity	0.6667	NPC607205
Remote Similarity	0.6167	NPC594777
Remote Similarity	0.6102	NPC197292
Remote Similarity	0.6102	NPC209342
Remote Similarity	0.5625	NPC158032
Remote Similarity	0.5538	NPC169375
Remote Similarity	0.5538	NPC254421
Remote Similarity	0.5455	NPC69144
Remote Similarity	0.5455	NPC217788
Remote Similarity	0.5303	NPC327665
Remote Similarity	0.5294	NPC116123
Remote Similarity	0.5294	NPC34884
Remote Similarity	0.5224	NPC325611
Remote Similarity	0.5156	NPC310010
Remote Similarity	0.5156	NPC326627
Remote Similarity	0.5156	NPC600483
Remote Similarity	0.5152	NPC319491

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