Methyl 2,6-dibromoisonicotinate

Introduction

CAS No. :	119308-57-5	MDL No. :	MFCD11042543
Formula :	C7H5Br2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGHFPTMUVIDZNF-UHFFFAOYSA-N
M.W :	294.93	Pubchem ID :	19261659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.92
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0677 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.175 mg/ml ; 0.000592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0471 mg/ml ; 0.00016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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