4-Methyl-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chr

Introduction

CAS No. :	6160-78-7	MDL No. :	MFCD00036773
Formula :	C16H18O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUDPTGPSBJVHCN-DZQJYWQESA-N
M.W :	338.31	Pubchem ID :	93577
Synonyms :	4-Methylumbelliferyl-β-D-Galactoside	Chemical Name :	4-Methyl-7-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	81.6
TPSA :	129.59 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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	9.39 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	11.6 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	5.51 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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