55628-54-1 3,4,6-Tri-O-benzyl-D-glucal

Introduction

CAS No. :	55628-54-1	MDL No. :	MFCD00061640
Formula :	C27H28O4	Boiling Point :	-
Linear Structure Formula :	OCHCHCH(OCH2C6H5)CH(OCH2C6H5)CH(CH2OCH2C6H5)	InChI Key :	MXYLLYBWXIUMIT-PFBJBMPXSA-N
M.W :	416.51	Pubchem ID :	11742644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.59
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	5.01
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00369 mg/ml ; 0.00000887 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00382 mg/ml ; 0.00000917 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000297 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.08

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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