(R)-Ethyl piperidine-3-carboxylate

Introduction

CAS No. :	25137-01-3	MDL No. :	MFCD03093637
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIWBSOUNZWSFKU-SSDOTTSWSA-N
M.W :	157.21	Pubchem ID :	185582
Synonyms :		Chemical Name :	(R)-Ethyl piperidine-3-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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	33.8 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	57.2 mg/ml ; 0.364 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 :	2.1

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

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