Ethyl pipecolinate

Introduction

CAS No. :	15862-72-3	MDL No. :	MFCD00005980
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZIKRGHFZTYTIT-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	27517
Synonyms :		Chemical Name :	Ethyl pipecolinate

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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	14.6 mg/ml ; 0.0928 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	14.3 mg/ml ; 0.091 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 :	2.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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