Boc-Asp(OtBu)-OSu

Introduction

CAS No. :	50715-50-9	MDL No. :	MFCD00063389
Formula :	C17H26N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIITZDSTZQZNQH-JTQLQIEISA-N
M.W :	386.40	Pubchem ID :	13178396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.05
TPSA :	128.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	3.69 mg/ml ; 0.00955 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.317 mg/ml ; 0.00082 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	3.61 mg/ml ; 0.00933 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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