(2R,3R,4S,5S,6S)-2-Bromo-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Introduction

CAS No. :	21085-72-3	MDL No. :	MFCD00061613
Formula :	C13H17BrO9	Boiling Point :	-
Linear Structure Formula :	OC5H5(OCOCH3)3(COOCH3)Br	InChI Key :	-
M.W :	397.17	Pubchem ID :	-
Synonyms :		Chemical Name :	(2R,3R,4S,5S,6S)-2-Bromo-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.59
TPSA :	114.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	2.8 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	1.05 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	45.7 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.82

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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