2,6-Difluoro-4-methoxypyridine

Introduction

CAS No. :	1184172-35-7	MDL No. :	MFCD13185564
Formula :	C6H5F2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HRTFKBJLWDISRQ-UHFFFAOYSA-N
M.W :	145.11	Pubchem ID :	69023318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.64
TPSA :	22.12 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.954 mg/ml ; 0.00657 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	2.47 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.298 mg/ml ; 0.00205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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