tert-Butyl (5-bromo-4-formylpyridin-2-yl)carbamate

Introduction

CAS No. :	1260667-46-6	MDL No. :	MFCD18249889
Formula :	C11H13BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFFUYNROGVVDIZ-UHFFFAOYSA-N
M.W :	301.14	Pubchem ID :	72213017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.57
TPSA :	68.29 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.44 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.333 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0516 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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