Methyl 3-bromo-5-methylpicolinate

Introduction

CAS No. :	1228880-68-9	MDL No. :	MFCD12911847
Formula :	C8H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WBEKRCUPWRCRGA-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	49853419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.18
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.347 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.659 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.103 mg/ml ; 0.000449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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