5-Ethyldihydrofuran-2(3H)-one

Introduction

CAS No. :	695-06-7	MDL No. :	MFCD00005401
Formula :	C6H10O2	Boiling Point :	-
Linear Structure Formula :	CH(C2H5)CH2CH2COO	InChI Key :	JBFHTYHTHYHCDJ-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	12756
Synonyms :	γ-Caprolactone	Chemical Name :	5-Ethyldihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.13
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	12.9 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	15.3 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	8.6 mg/ml ; 0.0753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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