Boc-Glu(OtBu)-OH

Introduction

CAS No. :	13726-84-6	MDL No. :	MFCD00038257
Formula :	C14H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGSRAYJBEREVRB-VIFPVBQESA-N
M.W :	303.35	Pubchem ID :	6993432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.02
TPSA :	101.93 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	2.18 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.101 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	3.4 mg/ml ; 0.0112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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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