Methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate

Introduction

CAS No. :	914347-01-6	MDL No. :	MFCD08275691
Formula :	C11H14BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCUNQFMNCAFIEV-UHFFFAOYSA-N
M.W :	300.15	Pubchem ID :	45036909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.08
TPSA :	55.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.72

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 :	0.439 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	1.0 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.259 mg/ml ; 0.000863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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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