1-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-

Introduction

CAS No. :	103285-22-9	MDL No. :	MFCD00274123
Formula :	C31H32N2O8	Boiling Point :	-
Linear Structure Formula :	C9H12N2O6CH2C(C6H5)3O2C2H3	InChI Key :	MFDHAVFJDSRPKC-YXINZVNLSA-N
M.W :	560.59	Pubchem ID :	11039002
Synonyms :		Chemical Name :	1-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	150.06
TPSA :	121.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.78

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00467 mg/ml ; 0.00000832 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.00236 mg/ml ; 0.0000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.00000754 mg/ml ; 0.0000000135 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.47

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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