Ethyl 1-pyrimidin-2-yl-piperidine-4-carboxylate

Introduction

CAS No. :	111247-60-0	MDL No. :	MFCD01456221
Formula :	C12H17N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QMAXUUVHHTYNHC-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	7009191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.19
TPSA :	55.32 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.63 mg/ml ; 0.00693 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.73 mg/ml ; 0.00734 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.545 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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