1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)

Introduction

CAS No. :	24699-16-9	MDL No. :	MFCD00238624
Formula :	C19H18O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDYBOKJASDEORM-HBVDJMOISA-N
M.W :	422.34	Pubchem ID :	5318597
Synonyms :		Chemical Name :	1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	11.0
Num. H-bond donors :	8.0
Molar Refractivity :	100.7
TPSA :	201.28 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) :	-9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-2.66
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-0.73

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.54 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.17 mg/ml ; 0.000404 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	45.2 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.9

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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