Methyl 2-(5-bromopyridin-2-yl)acetate

Introduction

CAS No. :	917023-06-4	MDL No. :	MFCD12031821
Formula :	C8H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIAATLPQSKGUBG-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	53419526
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 :	47.8
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.15 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	3.68 mg/ml ; 0.016 mol/l
Class :	Very 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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