2-Bromo-6-methoxyisonicotinic acid

Introduction

CAS No. :	853029-93-3	MDL No. :	MFCD11101033
Formula :	C7H6BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSWQBBSWODQKLQ-UHFFFAOYSA-N
M.W :	232.03	Pubchem ID :	11436185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.39
TPSA :	59.42 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.591 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.62 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.954 mg/ml ; 0.00411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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