tert-Butyl ((2-bromopyridin-4-yl)methyl)carbamate

Introduction

CAS No. :	1049025-21-9	MDL No. :	MFCD11505921
Formula :	C11H15BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCAILCHNJCUBJA-UHFFFAOYSA-N
M.W :	287.15	Pubchem ID :	42614522
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.45
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.246 mg/ml ; 0.000857 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.23 mg/ml ; 0.000801 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.017 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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