Ethyl piperidine-4-carboxylate

Introduction

CAS No. :	1126-09-6	MDL No. :	MFCD00006003
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUJPPJYDHHAEEK-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	70770
Synonyms :		Chemical Name :	Ethyl piperidine-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.46
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	18.1 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	20.5 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	4.36 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P403+P235	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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