1072153-65-1 6-Fluoro-2,3-dihydrobenzofuran

Introduction

CAS No. :	1072153-65-1	MDL No. :	MFCD22536385
Formula :	C8H7FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNVBKXSDBKFOGK-UHFFFAOYSA-N
M.W :	138.14	Pubchem ID :	67557484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.74
TPSA :	9.23 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.388 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.18 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.159 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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