6-Bromo-2-methoxypyridin-3-ol

Introduction

CAS No. :	1823333-27-2	MDL No. :	MFCD26517019
Formula :	C6H6BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OHUCFSVXYHAYSA-UHFFFAOYSA-N
M.W :	204.02	Pubchem ID :	124706059
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 :	40.45
TPSA :	42.35 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.55
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) :	-2.64
Solubility :	0.472 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.934 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.749 mg/ml ; 0.00367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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