(R)-2-Phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy

Introduction

CAS No. :	29883-15-6	MDL No. :	MFCD00006598
Formula :	C20H27NO11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	457.43	Pubchem ID :	-
Synonyms :	Amygdaloside;NSC 15780;(R)-Amygdalin;(D)-Amygdalin;(–)-Amygdalin	Chemical Name :	(R)-2-Phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	7
Num. H-bond acceptors :	12.0
Num. H-bond donors :	7.0
Molar Refractivity :	101.89
TPSA :	202.32 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) :	-11.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-2.71
Log Po/w (WLOGP) :	-3.43
Log Po/w (MLOGP) :	-3.58
Log Po/w (SILICOS-IT) :	-2.71
Consensus Log Po/w :	-2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	103.0 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	47.1 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.38
Solubility :	11000.0 mg/ml ; 24.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.41

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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