Boc-D-Glu(Ome)-OH.DCHA

Introduction

CAS No. :	76379-02-7	MDL No. :	MFCD01861340
Formula :	C23H42N2O6	Boiling Point :	-
Linear Structure Formula :	C12H23N·C11H19NO6	InChI Key :	NQTKIKGXLIBFAS-HMZWWLAASA-N
M.W :	442.59	Pubchem ID :	91663241
Synonyms :		Chemical Name :	Boc-D-Glu(Ome)-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	120.93
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.401 mg/ml ; 0.000907 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0563 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	31.8 mg/ml ; 0.0719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

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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