73821-97-3|Boc-Glu(OcHex)-OH

Introduction

CAS No. :	73821-97-3	MDL No. :	MFCD00065570
Formula :	C16H27NO6	Boiling Point :	No data available
Linear Structure Formula :	C6H11OCOCH2CH2CHNHCO2C(CH3)3CO2H	InChI Key :	FDNMLANBNJDIRG-LBPRGKRZSA-N
M.W :	329.39	Pubchem ID :	7017890
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.48
TPSA :	101.93 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.489 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0151 mg/ml ; 0.0000459 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	2.26 mg/ml ; 0.00687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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