N-Boc-2-Amino-5-bromopyridine

Introduction

CAS No. :	159451-66-8	MDL No. :	MFCD06411381
Formula :	C10H13BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CKXAMCSVTNPSCZ-UHFFFAOYSA-N
M.W :	273.13	Pubchem ID :	16217843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.18
TPSA :	51.22 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.216 mg/ml ; 0.00079 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.189 mg/ml ; 0.000694 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0406 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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