N-((2S,3R,4R,5S,6R)-2-(Benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide

Introduction

CAS No. :	13343-62-9	MDL No. :	MFCD00070371
Formula :	C15H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SKOZFDIGKDPQBO-RYPNDVFKSA-N
M.W :	311.33	Pubchem ID :	2801971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	76.41
TPSA :	108.25 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) :	-8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	-0.7
Log Po/w (WLOGP) :	-1.0
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	22.8 mg/ml ; 0.0733 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	24.8 mg/ml ; 0.0798 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	8.38 mg/ml ; 0.0269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.19

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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