7772-94-3 N-((2R,3S,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide

Introduction

CAS No. :	7772-94-3	MDL No. :	MFCD00046758
Formula :	C8H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	221.21	Pubchem ID :	-
Synonyms :	Cyclic ManNAc;N-acetyl-D-Mannosamine;N-acetyl-beta-mannosamine;ManNAc	Chemical Name :	N-((2R,3S,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	47.19
TPSA :	119.25 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	-3.08
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-2.27
Consensus Log Po/w :	-1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	115.0 mg/ml ; 0.522 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	31.1 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.64
Solubility :	9720.0 mg/ml ; 44.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.79

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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