1-(5-Methylfuran-2-yl)ethanone

Introduction

CAS No. :	1193-79-9	MDL No. :	MFCD00003243
Formula :	C7H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KEFJLCGVTHRGAH-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	14514
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.87
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	1.81 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	2.85 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.637 mg/ml ; 0.00513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H227-H302	Packing Group:
GHS Pictogram:

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