2872-65-3 (2R,3S,4S,5R,6S)-2-(Acetoxymethyl)-6-(4-methoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triyl tri

Introduction

CAS No. :	2872-65-3	MDL No. :	MFCD06797123
Formula :	C21H26O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPHXBVOPPUTUES-XDWAVFMPSA-N
M.W :	454.42	Pubchem ID :	13325756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.52
Num. rotatable bonds :	12
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.03
TPSA :	132.89 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 :	Yes
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.143 mg/ml ; 0.000314 mol/l
Class :	Soluble
Log S (Ali) :	-4.81
Solubility :	0.00701 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.683 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.97

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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