Ethyl 2-(piperidin-4-yl)acetate

Introduction

CAS No. :	59184-90-6	MDL No. :	MFCD02183575
Formula :	C9H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHSUFLCKRIHFGY-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	2760465
Synonyms :		Chemical Name :	Ethyl 2-(piperidin-4-yl)acetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.26
TPSA :	38.33 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	13.7 mg/ml ; 0.0799 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	13.2 mg/ml ; 0.077 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.83 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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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