Ac-Glu(OtBu)-OH

Introduction

CAS No. :	84192-88-1	MDL No. :	MFCD00236754
Formula :	C11H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FALCCLKESWGSNI-QMMMGPOBSA-N
M.W :	245.27	Pubchem ID :	7019606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.09
TPSA :	92.7 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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	75.6 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	26.4 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	9.63 mg/ml ; 0.0393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.54

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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