(S)-4-Amino-5-(benzyloxy)-5-oxopentanoic acid

Introduction

CAS No. :	13030-09-6	MDL No. :	MFCD00037312
Formula :	C12H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	237.25	Pubchem ID :	-
Synonyms :	H-Glu-Obzl	Chemical Name :	(S)-4-Amino-5-(benzyloxy)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.21
TPSA :	89.62 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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	214.0 mg/ml ; 0.901 mol/l
Class :	Very soluble
Log S (Ali) :	0.32
Solubility :	496.0 mg/ml ; 2.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	1.01 mg/ml ; 0.00426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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