tert-Butyl (1-(6-bromopyridin-2-yl)cyclobutyl)carbamate

Introduction

CAS No. :	1841081-49-9	MDL No. :	MFCD29044901
Formula :	C14H19BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQSCBHUXFXLCIR-UHFFFAOYSA-N
M.W :	327.22	Pubchem ID :	92042993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.64
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0598 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0447 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00411 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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