tert-Butyl 2-(4-bromopyridin-2-yl)acetate

Introduction

CAS No. :	1266119-33-8	MDL No. :	MFCD18447573
Formula :	C11H14BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRGXZFJOWJAGQO-UHFFFAOYSA-N
M.W :	272.14	Pubchem ID :	118988206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.26
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.248 mg/ml ; 0.000913 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.419 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0179 mg/ml ; 0.0000659 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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