(2S,3R,4R,5R)-2-Acetoxy-5-((benzoyloxy)methyl)tetrahydrofuran-3,4-diyl dibenzoate

Introduction

CAS No. :	6974-32-9	MDL No. :	MFCD00005357
Formula :	C28H24O9	Boiling Point :	-
Linear Structure Formula :	C5H6O(OCOCH3)(OCOC6H5)3	InChI Key :	GCZABPLTDYVJMP-CBUXHAPBSA-N
M.W :	504.48	Pubchem ID :	81455
Synonyms :		Chemical Name :	(2S,3R,4R,5R)-2-Acetoxy-5-((benzoyloxy)methyl)tetrahydrofuran-3,4-diyl dibenzoate

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	12
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.42
TPSA :	114.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	5.65
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000405 mg/ml ; 0.000000803 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.82
Solubility :	0.00000768 mg/ml ; 0.0000000152 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000952 mg/ml ; 0.000000189 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.78

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

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