(1-(5-Bromopyrimidin-2-yl)piperidin-3-yl)methanol

Introduction

CAS No. :	1189973-29-2	MDL No. :	MFCD09743703
Formula :	C10H14BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXGIOCSHKYSFOC-UHFFFAOYSA-N
M.W :	272.14	Pubchem ID :	46738266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.15
TPSA :	49.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.717 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	2.43 mg/ml ; 0.00894 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.404 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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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