(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)

Introduction

CAS No. :	99-20-7	MDL No. :	MFCD00006628
Formula :	C12H22O11	Boiling Point :	-
Linear Structure Formula :	C5H5O(OH)3(CH2OH)(OC5H5O(OH)3(CH2OH))	InChI Key :	HDTRYLNUVZCQOY-LIZSDCNHSA-N
M.W :	342.30	Pubchem ID :	7427
Synonyms :	D-Trehalose;α,α-Trehalose;NSC 2093;Trehalose;D-(+)-Trehalose	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)

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	11.0
Num. H-bond donors :	8.0
Molar Refractivity :	68.12
TPSA :	189.53 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) :	-11.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-4.18
Log Po/w (WLOGP) :	-5.4
Log Po/w (MLOGP) :	-4.37
Log Po/w (SILICOS-IT) :	-4.4
Consensus Log Po/w :	-3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.94
Solubility :	2950.0 mg/ml ; 8.61 mol/l
Class :	Highly soluble
Log S (Ali) :	0.81
Solubility :	2190.0 mg/ml ; 6.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.25
Solubility :	6100000.0 mg/ml ; 17800.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.22

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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