2-Methyltetrahydrofuran-3-one

Introduction

CAS No. :	3188-00-9	MDL No. :	MFCD00010423
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCWYQRVIQDNGBI-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	18522
Synonyms :

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 :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	33.2 mg/ml ; 0.331 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	73.4 mg/ml ; 0.733 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 :	1.76

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1224
Hazard Statements:	H225-H302	Packing Group:	Ⅲ
GHS Pictogram:

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