NPASS drugs

Drug Information

Drug ID:	NPD2533
Drug Name:	Mycophenolic Acid
Molecular Formula:	C17H20O6
Canonical SMILES:	COc1c(C/C=C(/CCC(=O)O)C)c(O)c2c(c1C)COC2=O
Standard InCHI:	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
Standard InCHIKey:	HPNSFSBZBAHARI-RUDMXATFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2533

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	229
0.1-0.2	1080
0.2-0.3	2123
0.3-0.4	4580
0.4-0.5	7733
0.5-0.6	4075
0.6-0.7	4444
0.7-0.8	5034
0.8-0.85	1290
0.85-0.9	272
0.9-0.95	26
0.95-1	4

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	1.0	NPC75694
High Similarity	0.9857	NPC137296
High Similarity	0.9857	NPC8817
High Similarity	0.9786	NPC470357
High Similarity	0.9379	NPC119929
High Similarity	0.9375	NPC470359
High Similarity	0.9291	NPC90411
High Similarity	0.9252	NPC271681
High Similarity	0.922	NPC165172
High Similarity	0.9161	NPC472006

Showing 1 to 10 of 200 entries

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Drug Structure

NPD2533 OpenBabel08211702172D 25 26 0 0 0 0 0 0 0 0999 V2000 -5.8690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1991 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000784
DrugBank	DB01024
ChEMBL	CHEMBL866
IUPHAR/BPS	6832
PharmaGKB	PA164748728
KEGG Drug
PubChem CID	446541
ChEBI	168396
CAS Number	24280-93-1

Drug Properties

Molecular Weight	320.13
ALogP	1.1432
MLogP	2.67
XLogP	1.721
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	93.06
RO5 Violation	0