(S)-5-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoic acid

Introduction

CAS No. :	5680-86-4	MDL No. :	MFCD00065697
Formula :	C20H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWIVXHQQTRSWGO-KRWDZBQOSA-N
M.W :	371.38	Pubchem ID :	3049860
Synonyms :	Z-Glu(OBzl)-OH	Chemical Name :	(S)-5-(Benzyloxy)-2-(((benzyloxy)carbonyl)amino)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.08
TPSA :	101.93 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.146 mg/ml ; 0.000393 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.0108 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00173 mg/ml ; 0.00000467 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

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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