4,4'-Difluoro-2,2'-bipyridine

Introduction

CAS No. :	1189458-67-0	MDL No. :	MFCD11042493
Formula :	C10H6F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKQUGHDXOCXHMY-UHFFFAOYSA-N
M.W :	192.16	Pubchem ID :	55265366
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.38
TPSA :	25.78 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.422 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.8 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00357 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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