1-(3,5-Dimethylfuran-2-yl)ethanone

Introduction

CAS No. :	22940-86-9	MDL No. :	MFCD00052576
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQWQZVDNBPEROH-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	579675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.83
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.06 mg/ml ; 0.00766 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.31 mg/ml ; 0.0095 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.281 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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