tert-Butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate

Introduction

CAS No. :	135716-09-5	MDL No. :	MFCD08275143
Formula :	C14H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQEXLIRUMIRSAL-UHFFFAOYSA-N
M.W :	271.35	Pubchem ID :	9993342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.11
TPSA :	55.84 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.21 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.382 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.88 mg/ml ; 0.00692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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