1-(Pyrimidin-2-yl)piperidin-4-ol

Introduction

CAS No. :	893755-98-1	MDL No. :	MFCD05864742
Formula :	C9H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZATIGSFNFLXZAS-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	20234098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.64
TPSA :	49.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.93 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	13.1 mg/ml ; 0.0732 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.82 mg/ml ; 0.0269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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