H-Asp-OH.Mg

Introduction

CAS No. :	2068-80-6	MDL No. :	MFCD00044935
Formula :	C8H12MgN2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	288.49	Pubchem ID :	-
Synonyms :		Chemical Name :	H-Asp-OH.Mg

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	51.3
TPSA :	206.9 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) :	-13.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-31.44
Log Po/w (XLOGP3) :	-7.76
Log Po/w (WLOGP) :	-4.92
Log Po/w (MLOGP) :	-6.84
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	-10.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	3.66
Solubility :	1310000.0 mg/ml ; 4530.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.16
Solubility :	4140000.0 mg/ml ; 14300.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.31
Solubility :	5920.0 mg/ml ; 20.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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