Boc-Asp(Ome)-Ome

Introduction

CAS No. :	55747-84-7	MDL No. :	MFCD04116316
Formula :	C11H19NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFXUYFITVOWQNH-ZETCQYMHSA-N
M.W :	261.27	Pubchem ID :	10999824
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.07
TPSA :	90.93 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	12.7 mg/ml ; 0.0486 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.66 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	9.46 mg/ml ; 0.0362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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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