H-Glu(OEt)-OEt.HCl

Introduction

CAS No. :	1118-89-4	MDL No. :	MFCD00012509
Formula :	C9H18ClNO4	Boiling Point :	-
Linear Structure Formula :	H2NCHCH2CH2(COOC2H5)2·HCl	InChI Key :	WSEQLMQNPBNMSL-FJXQXJEOSA-N
M.W :	239.70	Pubchem ID :	73960
Synonyms :	H-Glu(OEt)-OEt.HCl	Chemical Name :	H-Glu(OEt)-OEt.HCl

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.62
TPSA :	78.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	9.48 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.52 mg/ml ; 0.00633 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	10.8 mg/ml ; 0.0449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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