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

Introduction

CAS No. :	62499-27-8	MDL No. :	MFCD00272169
Formula :	C13H18O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUQSUZTXKPLAPR-UJPOAAIJSA-N
M.W :	286.28	Pubchem ID :	115067
Synonyms :	Gastrodine	Chemical Name :	(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	66.72
TPSA :	119.61 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-1.41
Log Po/w (WLOGP) :	-1.79
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	-0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	59.2 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	71.9 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	259.0 mg/ml ; 0.904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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