(2R,3S,4R,5R,6R)-5-Acetamido-2-(acetoxymethyl)-6-chlorotetrahydro-2H-pyran-3,4-diyl diacetate

Introduction

CAS No. :	3068-34-6	MDL No. :	MFCD00069776
Formula :	C14H20ClNO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAYYKQAWUWXLPD-KSTCHIGDSA-N
M.W :	365.76	Pubchem ID :	11100622
Synonyms :		Chemical Name :	(2R,3S,4R,5R,6R)-5-Acetamido-2-(acetoxymethyl)-6-chlorotetrahydro-2H-pyran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.04
TPSA :	117.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	3.72 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.8
Solubility :	0.577 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	13.2 mg/ml ; 0.036 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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