2-Methyl-4-oxo-4H-pyran-3-yl isobutyrate

Introduction

CAS No. :	65416-14-0	MDL No. :	MFCD00036606
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSBHYRPUJHEOBE-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	3354132
Synonyms :		Chemical Name :	2-Methyl-4-oxo-4H-pyran-3-yl isobutyrate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.93
TPSA :	106.97 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	7.6 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-2.8
Solubility :	0.431 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	57.3 mg/ml ; 0.209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P270-P280-P301+P312-P330-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H302-H227	Packing Group:	N/A
GHS Pictogram:

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