Boc-Ala-D-Glu(OBzl)-OH

Introduction

CAS No. :	53759-36-7	MDL No. :	MFCD28978616
Formula :	C20H28N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZFKECLMHVFMHE-DZGCQCFKSA-N
M.W :	408.45	Pubchem ID :	11036964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.47
TPSA :	131.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.578 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0179 mg/ml ; 0.0000439 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0386 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.88

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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