2,5-Dioxopyrrolidin-1-yl ((benzyloxy)carbonyl)-L-alaninate

Introduction

CAS No. :	3401-36-3	MDL No. :	MFCD00053548
Formula :	C15H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFIYNISEFIEQBC-JTQLQIEISA-N
M.W :	320.30	Pubchem ID :	837751
Synonyms :		Chemical Name :	2,5-Dioxopyrrolidin-1-yl ((benzyloxy)carbonyl)-L-alaninate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.72
TPSA :	102.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.93 mg/ml ; 0.00914 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.812 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.432 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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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