Butyl 2-hydroxyacetate

Introduction

CAS No. :	7397-62-8	MDL No. :	MFCD00042732
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFGRALUHHHDIQI-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	81882
Synonyms :		Chemical Name :	Butyl 2-hydroxyacetate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.4
TPSA :	46.53 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	22.1 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.18 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	14.3 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H319	Packing Group:	N/A
GHS Pictogram:

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