N-Acetyl-L-glutamic acid

Introduction

CAS No. :	1188-37-0	MDL No. :	MFCD00002802
Formula :	C7H11NO5	Boiling Point :	-
Linear Structure Formula :	HOOCCH(NHCOCH3)CH2CH2COOH	InChI Key :	RFMMMVDNIPUKGG-YFKPBYRVSA-N
M.W :	189.17	Pubchem ID :	70914
Synonyms :		Chemical Name :	N-Acetyl-L-glutamic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.31
TPSA :	103.7 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) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-1.82
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	-0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.53
Solubility :	641.0 mg/ml ; 3.39 mol/l
Class :	Highly soluble
Log S (Ali) :	0.16
Solubility :	273.0 mg/ml ; 1.44 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.12
Solubility :	252.0 mg/ml ; 1.33 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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