(1S,6S,7R,8R,8aR)-Octahydroindolizine-1,6,7,8-tetraol

Introduction

CAS No. :	79831-76-8	MDL No. :	MFCD00017555
Formula :	C8H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDVVGAQPNNXQDW-TVNFTVLESA-N
M.W :	189.21	Pubchem ID :	54445
Synonyms :	6,7-Diepicastanospermine;NSC 625381;1,6,7,8-Tetrahydroxyoctahydroindolizine;6-Epicastanospermine	Chemical Name :	(1S,6S,7R,8R,8aR)-Octahydroindolizine-1,6,7,8-tetraol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	47.8
TPSA :	84.16 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) :	-9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-2.24
Log Po/w (WLOGP) :	-2.86
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	-1.94
Consensus Log Po/w :	-1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.4
Solubility :	473.0 mg/ml ; 2.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.01
Solubility :	1920.0 mg/ml ; 10.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.02
Solubility :	19600.0 mg/ml ; 104.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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