2-(2-(((Benzyloxy)carbonyl)amino)acetamido)acetic acid

Introduction

CAS No. :	2566-19-0	MDL No. :	MFCD00037783
Formula :	C12H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFRCXEHNAFUTQC-UHFFFAOYSA-N
M.W :	266.25	Pubchem ID :	95686
Synonyms :	2-(2-(((Benzyloxy)carbonyl)amino)acetamido)acetic acid	Chemical Name :	2-(2-(((Benzyloxy)carbonyl)amino)acetamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.69
TPSA :	104.73 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	11.4 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.91 mg/ml ; 0.00716 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.497 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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