1-Ethynyl-3,5-difluorobenzene

Introduction

CAS No. :	151361-87-4	MDL No. :	MFCD04039982
Formula :	C8H4F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTDGZDMGSFBZLI-UHFFFAOYSA-N
M.W :	138.11	Pubchem ID :	4206806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.29
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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.89

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 :	0.321 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.35 mg/ml ; 0.00976 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.135 mg/ml ; 0.000979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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