1207175-73-2|tert-Butyl (5-bromo-3-hydroxypyridin-2-yl)carbamate

Introduction

CAS No. :	1207175-73-2	MDL No. :	MFCD12756114
Formula :	C10H13BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKSQRZXAISFJAG-UHFFFAOYSA-N
M.W :	289.13	Pubchem ID :	45489871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.21
TPSA :	71.45 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) :	2.28
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.315 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.174 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.164 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

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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