2,4-Dibromo-6-fluoropyridin-3-ol

Introduction

CAS No. :	1421602-80-3	MDL No. :	MFCD28125603
Formula :	C5H2Br2FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRVVJNAZWKGBBI-UHFFFAOYSA-N
M.W :	270.88	Pubchem ID :	71756601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.62
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0631 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.273 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0997 mg/ml ; 0.000368 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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

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