1,2-Bis(4-fluorophenyl)ethyne

Introduction

CAS No. :	5216-31-9	MDL No. :	MFCD01596894
Formula :	C14H8F2	Boiling Point :	-
Linear Structure Formula :	FC6H4CCC6H4F	InChI Key :	HFFUXLCRPYMGFM-UHFFFAOYSA-N
M.W :	214.21	Pubchem ID :	5240533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.78
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	5.12
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	4.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.00999 mg/ml ; 0.0000466 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0304 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000587 mg/ml ; 0.00000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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