(4aR,6S,7R,8R,8aS)-6-Methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Introduction

CAS No. :	3162-96-7	MDL No. :	MFCD00006819
Formula :	C14H18O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVSWDMJYIDBTMV-BTZLDLHRSA-N
M.W :	282.29	Pubchem ID :	11822086
Synonyms :		Chemical Name :	(4aR,6S,7R,8R,8aS)-6-Methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.49
TPSA :	77.38 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	7.12 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	25.7 mg/ml ; 0.0909 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	20.0 mg/ml ; 0.071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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