Ethyl 2-(3-bromopyridin-4-yl)acetate

Introduction

CAS No. :	51054-99-0	MDL No. :	MFCD17011773
Formula :	C9H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYSNMDQIDZNCAC-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	15326674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.61
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.769 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.78 mg/ml ; 0.00727 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0415 mg/ml ; 0.00017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H226-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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