Boc-Gly-OSu

Introduction

CAS No. :	3392-07-2	MDL No. :	MFCD00042761
Formula :	C11H16N2O6	Boiling Point :	No data available
Linear Structure Formula :	C4H9OCONHCH2COONCOCH2CH2CO	InChI Key :	LJCWRJYVPJJTMB-UHFFFAOYSA-N
M.W :	272.25	Pubchem ID :	76926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.89
TPSA :	102.01 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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	24.8 mg/ml ; 0.091 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	6.07 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	19.3 mg/ml ; 0.071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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