5-Methyldihydrofuran-2(3H)-one

Introduction

CAS No. :	108-29-2	MDL No. :	MFCD00005400
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	CH(CH3)CH2CH2COO	InChI Key :	GAEKPEKOJKCEMS-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	7921
Synonyms :	γ-Valerolactone;γ-VL;NSC 33700, γ-Valerolactone, γ-VL;NSC 33700	Chemical Name :	5-Methyldihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.32
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	14.3 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	18.4 mg/ml ; 0.183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	20.2 mg/ml ; 0.201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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