(2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone

Introduction

CAS No. :	1477-19-6	MDL No. :	MFCD00867417
Formula :	C17H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFRXIWQYSOIBDI-UHFFFAOYSA-N
M.W :	266.29	Pubchem ID :	255968
Synonyms :	Fragivix;L 2197;Venagil;Vasoc;Benzarona;Benzaronum;NSC 82134	Chemical Name :	(2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.88
TPSA :	50.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00771 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00242 mg/ml ; 0.00000909 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000285 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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