2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylh

Introduction

CAS No. :	128794-94-5	MDL No. :	MFCD00867568
Formula :	C23H31NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTGDFNSFWBGLEC-SYZQJQIISA-N
M.W :	433.49	Pubchem ID :	5281078
Synonyms :	RS 61443;TM-MMF;MMF;CellCept;Mycophenolic acid morpholinoethyl ester	Chemical Name :	2-Morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.49
TPSA :	94.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	2.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0413 mg/ml ; 0.0000954 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00617 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.0071 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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