(2S,3R,4S,5R,6R)-2-(4-Aminophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	5094-33-7	MDL No. :	MFCD00067362
Formula :	C12H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIAKOEWBCMPCQR-YBXAARCKSA-N
M.W :	271.27	Pubchem ID :	96725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	64.99
TPSA :	125.4 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-2.67
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-1.46
Consensus Log Po/w :	-1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.12
Solubility :	361.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (Ali) :	0.59
Solubility :	1050.0 mg/ml ; 3.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.14
Solubility :	374.0 mg/ml ; 1.38 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.05

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P310-P391-P501	UN#:	3077
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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