1-(3,5-Difluoropyridin-2-yl)ethanol

Introduction

CAS No. :	1075756-92-1	MDL No. :	MFCD20226879
Formula :	C7H7F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMGPUCUNYDZMBE-UHFFFAOYSA-N
M.W :	159.13	Pubchem ID :	68952065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.09
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.57 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	21.5 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.589 mg/ml ; 0.0037 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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