1-Ethynyl-4-fluorobenzene

Introduction

CAS No. :	766-98-3	MDL No. :	MFCD00168823
Formula :	C8H5F	Boiling Point :	-
Linear Structure Formula :	F(C6H4)C2H	InChI Key :	QXSWHQGIEKUBAS-UHFFFAOYSA-N
M.W :	120.12	Pubchem ID :	522627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.34
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.283 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	0.946 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.234 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P261	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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