3-Fluoropyridine

Introduction

CAS No. :	372-47-4	MDL No. :	MFCD00006374
Formula :	C5H4FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CELKOWQJPVJKIL-UHFFFAOYSA-N
M.W :	97.09	Pubchem ID :	67794
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	24.19
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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	2.67 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	23.2 mg/ml ; 0.239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.586 mg/ml ; 0.00604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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

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