tert-Butyl 4-methyl-4-morpholinopiperidine-1-carboxylate

Introduction

CAS No. :	864369-95-9	MDL No. :	MFCD09743700
Formula :	C15H28N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZHDZOXHJFQEDTR-UHFFFAOYSA-N
M.W :	284.39	Pubchem ID :	11266099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.45
TPSA :	42.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	3.45
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.46 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.84 mg/ml ; 0.00999 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	2.47 mg/ml ; 0.00867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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

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