4-(1-Amino-1-carboxyethyl)benzoic acid

Introduction

CAS No. :	146669-29-6	MDL No. :	MFCD00210205
Formula :	C10H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNCAZYRLRMTVSF-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	1222
Synonyms :	alpha-MCPG	Chemical Name :	4-(1-Amino-1-carboxyethyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.34
TPSA :	100.62 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) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-1.99
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	218.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	526.0 mg/ml ; 2.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	12.4 mg/ml ; 0.0592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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