Dimethyl 4-bromopyridine-2,6-dicarboxylate

Introduction

CAS No. :	162102-79-6	MDL No. :	MFCD09910266
Formula :	C9H8BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYROXHCDUWIUMW-UHFFFAOYSA-N
M.W :	274.07	Pubchem ID :	11953411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.5
TPSA :	65.49 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.454 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.33 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.256 mg/ml ; 0.000935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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