Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)

Introduction

CAS No. :	25406-64-8	MDL No. :	MFCD00210532
Formula :	C17H26O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	406.38	Pubchem ID :	-
Synonyms :		Chemical Name :	Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	88.45
TPSA :	164.37 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) :	-10.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-2.42
Log Po/w (MLOGP) :	-2.12
Log Po/w (SILICOS-IT) :	-2.57
Consensus Log Po/w :	-1.37

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	51.7 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	29.8 mg/ml ; 0.0733 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.19
Solubility :	63700.0 mg/ml ; 157.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.8

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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