tert-Butyl (5-bromo-3-methylpyridin-2-yl)carbamate

Introduction

CAS No. :	748812-61-5	MDL No. :	MFCD11109816
Formula :	C11H15BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMFVIRYXHAMNRY-UHFFFAOYSA-N
M.W :	287.15	Pubchem ID :	57345806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.15
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.113 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0823 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0177 mg/ml ; 0.0000617 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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