NPASS drugs

Drug Information

Drug ID:	NPD5711
Drug Name:	Mycophenolate Mofetil
Molecular Formula:	C23H31NO7
Canonical SMILES:	COc1c(C/C=C(/CCC(=O)OCCN2CCOCC2)C)c(O)c2c(c1C)COC2=O
Standard InCHI:	InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
Standard InCHIKey:	RTGDFNSFWBGLEC-SYZQJQIISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5711

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	170
0.1-0.2	862
0.2-0.3	2245
0.3-0.4	5292
0.4-0.5	8048
0.5-0.6	4131
0.6-0.7	6022
0.7-0.8	3953
0.8-0.85	160
0.85-0.9	6
0.9-0.95	1
0.95-1	0

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	0.902	NPC75694
High Similarity	0.8903	NPC137296
High Similarity	0.8903	NPC8817
High Similarity	0.8839	NPC470357
High Similarity	0.8616	NPC119929
High Similarity	0.8537	NPC470358
High Similarity	0.8509	NPC271681
Intermediate Similarity	0.8491	NPC470359
Intermediate Similarity	0.8471	NPC309692
Intermediate Similarity	0.8457	NPC477669

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Drug Structure

NPD5711 OpenBabel08211708292D 32 34 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 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -3.5000 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 -5.8690 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0651 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1991 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3331 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9311 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0651 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 -3.5000 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 -5.0029 -2.5000 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 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -3.5000 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 -10.1991 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -2.5000 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 -11.9311 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 -4.0000 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 -1.5388 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 29 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 25 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000783; DNC000397
DrugBank	DB00688
ChEMBL	CHEMBL1456
IUPHAR/BPS	6831
PharmaGKB	PA450566
KEGG Drug	D00752
PubChem CID	5281078
ChEBI	8764
CAS Number	128794-94-5

Drug Properties

Molecular Weight	433.21
ALogP	1.2206
MLogP	3.11
XLogP	1.495
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	94.53
RO5 Violation	0