tert-Butyl (2-bromopyrimidin-5-yl)carbamate

Introduction

CAS No. :	1314390-34-5	MDL No. :	MFCD26403153
Formula :	C9H12BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DCZMUYVBEYQGFQ-UHFFFAOYSA-N
M.W :	274.11	Pubchem ID :	77231039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.98
TPSA :	64.11 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.548 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.482 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0961 mg/ml ; 0.000351 mol/l
Class :	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-H319-H332-H335	Packing Group:
GHS Pictogram:

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