Benzoyl-L-glutamic acid

Introduction

CAS No. :	6094-36-6	MDL No. :	MFCD00014028
Formula :	C12H13NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPJXPACOXRZCCP-VIFPVBQESA-N
M.W :	251.24	Pubchem ID :	11345724
Synonyms :		Chemical Name :	Benzoyl-L-glutamic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.21
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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	6.16 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.924 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.46 mg/ml ; 0.00979 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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