(5-Bromo-3-fluoropyridin-2-yl)methanol

Introduction

CAS No. :	1206968-92-4	MDL No. :	MFCD16607004
Formula :	C6H5BrFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPFXRHRCWLBISH-UHFFFAOYSA-N
M.W :	206.01	Pubchem ID :	57416937
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 :	1.0
Molar Refractivity :	38.02
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.09 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	17.7 mg/ml ; 0.0858 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.21 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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