Methyl 2-(((benzyloxy)carbonyl)amino)-3-hydroxypropanoate

Introduction

CAS No. :	14464-15-4	MDL No. :	MFCD00136653
Formula :	C12H15NO5	Boiling Point :	-
Linear Structure Formula :	CO2CH3CHNHCO2CH2C6H5CH2OH	InChI Key :	CINAUOAOVQPWIB-UHFFFAOYSA-N
M.W :	253.25	Pubchem ID :	323417
Synonyms :		Chemical Name :	Methyl 2-(((benzyloxy)carbonyl)amino)-3-hydroxypropanoate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.37
TPSA :	84.86 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	6.72 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	2.16 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.795 mg/ml ; 0.00314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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