(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-Oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol) d

Introduction

CAS No. :	6138-23-4	MDL No. :	MFCD00071594
Formula :	C12H26O13	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPVHGFAJLZWDOC-PVXXTIHASA-N
M.W :	378.33	Pubchem ID :	181978
Synonyms :	α,α-Trehalose dihydrate;Trehalose (hydrate);D-(+)-Trehalose;D-Trehalose dihydrate	Chemical Name :	(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-Oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol) dihydrate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	13.0
Num. H-bond donors :	10.0
Molar Refractivity :	74.22
TPSA :	207.99 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 :	No
Log Kp (skin permeation) :	-12.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-5.13
Log Po/w (WLOGP) :	-5.53
Log Po/w (MLOGP) :	-5.87
Log Po/w (SILICOS-IT) :	-4.4
Consensus Log Po/w :	-4.06

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	1.31
Solubility :	7730.0 mg/ml ; 20.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.4
Solubility :	9600.0 mg/ml ; 25.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.25
Solubility :	6740000.0 mg/ml ; 17800.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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