Ethyl 2-bromoisonicotinate

Introduction

CAS No. :	89978-52-9	MDL No. :	MFCD06205252
Formula :	C8H8BrNO2	Boiling Point :	-
Linear Structure Formula :	NC5H3(COOC2H5)Br	InChI Key :	SBNQZJXLQLUESH-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	3847769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.02
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.2
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) :	-2.66
Solubility :	0.503 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.943 mg/ml ; 0.0041 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.099 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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