3,5-Difluoropyridine

Introduction

CAS No. :	71902-33-5	MDL No. :	MFCD03412222
Formula :	C5H3F2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	115.08	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.15
TPSA :	12.89 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	1.95 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	14.1 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.342 mg/ml ; 0.00297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P273-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335-H400	Packing Group:	Ⅱ
GHS Pictogram:

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