1-Boc-D-Pyroglutamic acid ethyl ester

Introduction

CAS No. :	144978-35-8	MDL No. :	MFCD09261329
Formula :	C12H19NO5	Boiling Point :	-
Linear Structure Formula :	C7H10NO3(C4H9OCO)	InChI Key :	YWWWGFSJHCFVOW-MRVPVSSYSA-N
M.W :	257.28	Pubchem ID :	820885
Synonyms :		Chemical Name :	1-Boc-D-Pyroglutamic acid ethyl ester

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.69
TPSA :	72.91 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.67 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	1.0 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	11.0 mg/ml ; 0.0428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

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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