tert-Butyl 4-(pyrimidin-2-yloxy)piperidine-1-carboxylate

Introduction

CAS No. :	412293-91-5	MDL No. :	MFCD09028557
Formula :	C14H21N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVRXZBXZDBAHGQ-UHFFFAOYSA-N
M.W :	279.34	Pubchem ID :	22591437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.2
TPSA :	64.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.567 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.328 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.459 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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