Ethyl N-methylpiperidine-3-carboxylate

Introduction

CAS No. :	5166-67-6	MDL No. :	MFCD00006496
Formula :	C9H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VFJJNMLPRDRTCO-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	97981
Synonyms :		Chemical Name :	Ethyl N-methylpiperidine-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.36
TPSA :	29.54 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.18 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	11.1 mg/ml ; 0.0648 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	9.92 mg/ml ; 0.0579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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