Boc-Glu(OtBu)-ONp

Introduction

CAS No. :	69876-58-0	MDL No. :	MFCD00038516
Formula :	C20H28N2O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGSZKZYRDFXIHX-HNNXBMFYSA-N
M.W :	424.45	Pubchem ID :	7408134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.28
TPSA :	136.75 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.05 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-5.99
Solubility :	0.000432 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0357 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

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

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