(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal hydrate

Introduction

CAS No. :	10030-85-0	MDL No. :	MFCD00149363
Formula :	C6H14O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBDCDOTZPYZPRO-DEZHIRTDSA-N
M.W :	182.17	Pubchem ID :	20849066
Synonyms :	L-Rhamnose Monohydrate;Rhamnose monohydrate	Chemical Name :	(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal hydrate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	38.85
TPSA :	107.22 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) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.4
Log Po/w (XLOGP3) :	-2.85
Log Po/w (WLOGP) :	-2.42
Log Po/w (MLOGP) :	-2.91
Log Po/w (SILICOS-IT) :	-1.1
Consensus Log Po/w :	-1.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.09
Solubility :	2240.0 mg/ml ; 12.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.15
Solubility :	2600.0 mg/ml ; 14.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.9
Solubility :	14400.0 mg/ml ; 79.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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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