2-Ethylfuran

Introduction

CAS No. :	3208-16-0	MDL No. :	MFCD00003259
Formula :	C6H8O	Boiling Point :	-
Linear Structure Formula :	OC(C2H5)CHCHCH	InChI Key :	HLPIHRDZBHXTFJ-UHFFFAOYSA-N
M.W :	96.13	Pubchem ID :	18554
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.48
TPSA :	13.14 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.373 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.463 mg/ml ; 0.00481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.464 mg/ml ; 0.00483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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