(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine

Introduction

CAS No. :	127373-66-4	MDL No. :	MFCD00889071
Formula :	C20H22N2O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTGNGJJLZOIYID-UHFFFAOYSA-N
M.W :	434.46	Pubchem ID :	107706
Synonyms :	ONO5046;LY544349;EI546	Chemical Name :	(2-((4-(Pivaloyloxy)phenyl)sulfonamido)benzoyl)glycine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	108.79
TPSA :	147.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	2.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0368 mg/ml ; 0.0000847 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000726 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00151 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

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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