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

Introduction

CAS No. :	914347-82-3	MDL No. :	MFCD08460370
Formula :	C8H10BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJLUWWFOZOXWOI-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	44558607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.25
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.64 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (Ali) :	-1.55
Solubility :	6.95 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.161 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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