Boc-Glu-OH

Introduction

CAS No. :	2419-94-5	MDL No. :	MFCD00037297
Formula :	C10H17NO6	Boiling Point :	-
Linear Structure Formula :	HOOCCH2CH2CHNH(COOC(CH3)3)COOH	InChI Key :	AQTUACKQXJNHFQ-LURJTMIESA-N
M.W :	247.25	Pubchem ID :	2724758
Synonyms :	N-Boc-L-glutamic acid	Chemical Name :	Boc-Glu-OH

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.24
TPSA :	112.93 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	19.5 mg/ml ; 0.0788 mol/l
Class :	Very soluble
Log S (Ali) :	-2.35
Solubility :	1.11 mg/ml ; 0.00449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	89.2 mg/ml ; 0.361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

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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