3-Chloro-5-fluoropyridine

Introduction

CAS No. :	514797-99-0	MDL No. :	MFCD05663707
Formula :	C5H3ClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTILYPOSFJLPSK-UHFFFAOYSA-N
M.W :	131.54	Pubchem ID :	12031536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	29.2
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.426 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	1.55 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.172 mg/ml ; 0.00131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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