5-Bromo-2-(piperidin-3-yloxy)pyrimidine

Introduction

CAS No. :	914347-73-2	MDL No. :	MFCD08460367
Formula :	C9H12BrN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBAYDUMSWQKSEP-UHFFFAOYSA-N
M.W :	258.12	Pubchem ID :	45036934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.05
TPSA :	47.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.901 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	3.18 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0899 mg/ml ; 0.000348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

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

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