56038-13-2 (2R,3R,4R,5R,6R)-2-(((2R,3S,4S,5S)-2,5-Bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-y

Introduction

CAS No. :	56038-13-2	MDL No. :	MFCD03648615
Formula :	C12H19Cl3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAQAVOSOZGMPRM-QBMZZYIRSA-N
M.W :	397.63	Pubchem ID :	71485
Synonyms :	E955;Trichlorosucrose	Chemical Name :	(2R,3R,4R,5R,6R)-2-(((2R,3S,4S,5S)-2,5-Bis(chloromethyl)-3,4-dihydroxytetrahydrofuran-2-yl)oxy)-5-chloro-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	79.06
TPSA :	128.84 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-9.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.07
Log Po/w (XLOGP3) :	-1.53
Log Po/w (WLOGP) :	-1.66
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	38.7 mg/ml ; 0.0974 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	85.2 mg/ml ; 0.214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.14
Solubility :	555.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.31

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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