3-Chloro-2,5-difluoropyridine

Introduction

CAS No. :	851179-00-5	MDL No. :	MFCD09998887
Formula :	C5H2ClF2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATKDHGGWYZLPPJ-UHFFFAOYSA-N
M.W :	149.53	Pubchem ID :	19371877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	29.16
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.445 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	1.85 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.0988 mg/ml ; 0.000661 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:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H226-H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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