(R)-tert-Butyl (1-(5-bromopyridin-2-yl)-2-hydroxyethyl)carbamate

Introduction

CAS No. :	2126088-15-9	MDL No. :	MFCD31539627
Formula :	C12H17BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMFGXAHOXMEWQU-JTQLQIEISA-N
M.W :	317.18	Pubchem ID :	132350870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.42
TPSA :	71.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.877 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.924 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0652 mg/ml ; 0.000206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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