H-Glu(OEt)-OH

Introduction

CAS No. :	1119-33-1	MDL No. :	MFCD00037217
Formula :	C7H13NO4	Boiling Point :	-
Linear Structure Formula :	HOOCCH(NH2)CH2CH2COOCH2CH3	InChI Key :	XMQUEQJCYRFIQS-YFKPBYRVSA-N
M.W :	175.18	Pubchem ID :	3082305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.53
TPSA :	89.62 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) :	-9.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-3.0
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-2.45
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	-0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.36
Solubility :	4010.0 mg/ml ; 22.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.68
Solubility :	8380.0 mg/ml ; 47.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	103.0 mg/ml ; 0.587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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