2,3,5,6-Tetrafluoropyridine

Introduction

CAS No. :	2875-18-5	MDL No. :	MFCD00011734
Formula :	C5HF4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWIPMBCMGVXOKN-UHFFFAOYSA-N
M.W :	151.06	Pubchem ID :	137749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.07
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.561 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.32 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.114 mg/ml ; 0.000752 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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