Benzyl glycinate 4-methylbenzenesulfonate

Introduction

CAS No. :	1738-76-7	MDL No. :	MFCD00035425
Formula :	C16H19NO5S	Boiling Point :	-
Linear Structure Formula :	NH2CH2CO2CH2C6H5·HOSO2C6H4CH3	InChI Key :	WJKJXKRHMUXQSL-UHFFFAOYSA-N
M.W :	337.39	Pubchem ID :	6451311
Synonyms :		Chemical Name :	Benzyl glycinate 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.28
TPSA :	115.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	7.7 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	13.5 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	1.0 mg/ml ; 0.00296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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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