Boc-Glu(Obzl)-OMe

Introduction

CAS No. :	59279-58-2	MDL No. :	MFCD00190792
Formula :	C18H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHCZTGSAKNZBOV-AWEZNQCLSA-N
M.W :	351.39	Pubchem ID :	13943070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.37
TPSA :	90.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.338 mg/ml ; 0.000962 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0268 mg/ml ; 0.0000763 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0162 mg/ml ; 0.000046 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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