2,2'-(Benzylazanediyl)diacetic acid

Introduction

CAS No. :	3987-53-9	MDL No. :	MFCD00004285
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	C6H5CH2N(CH2CO2H)2	InChI Key :	SZQUPQVVCLFZLC-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	77606
Synonyms :		Chemical Name :	2,2'-(Benzylazanediyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.08
TPSA :	77.84 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-1.33
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	121.0 mg/ml ; 0.54 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	349.0 mg/ml ; 1.56 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.42 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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

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