5-Chloro-3-fluoro-2-methoxypyridine

Introduction

CAS No. :	886374-01-2	MDL No. :	MFCD07375056
Formula :	C6H5ClFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	URXHTRZQQSCUAD-UHFFFAOYSA-N
M.W :	161.56	Pubchem ID :	46738734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.7
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.628 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.7 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.148 mg/ml ; 0.000918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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