NPASS drugs

Drug Information

Drug ID:	NPD4629
Drug Name:	Prednisone
Molecular Formula:	C21H26O5
Canonical SMILES:	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Standard InCHI:	InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4629

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	133
0.1-0.2	759
0.2-0.3	3379
0.3-0.4	9055
0.4-0.5	7398
0.5-0.6	4761
0.6-0.7	3874
0.7-0.8	1387
0.8-0.85	116
0.85-0.9	25
0.9-0.95	2
0.95-1	1

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	0.9773	NPC233118
High Similarity	0.9432	NPC326627
High Similarity	0.9432	NPC310010
High Similarity	0.898	NPC185
High Similarity	0.8958	NPC87351
High Similarity	0.8947	NPC144956
High Similarity	0.8866	NPC311612
High Similarity	0.8864	NPC237712
High Similarity	0.8864	NPC144258
High Similarity	0.8791	NPC477943

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Drug Structure

NPD4629 OpenBabel08211705262D 28 31 0 0 1 0 0 0 0 0999 V2000 -3.3703 -0.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -3.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 -2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -1.9451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8426 -1.4587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5277 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -1.4587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3703 -1.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8426 -0.4864 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 -1.1257 2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -3.4219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 0.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 2.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 0.1856 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 2 0 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 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001041
DrugBank	DB00635
ChEMBL	CHEMBL635
IUPHAR/BPS	7096
PharmaGKB	PA451100
KEGG Drug	D00473
PubChem CID	5865
ChEBI	8382
CAS Number	53-03-2

Drug Properties

Molecular Weight	358.18
ALogP	-0.7488
MLogP	3.22
XLogP	0.608
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	91.67
RO5 Violation	0