1-(2-Hydroxyethyl)piperidine

Introduction

CAS No. :	3040-44-6	MDL No. :	MFCD00006512
Formula :	C7H15NO	Boiling Point :	No data available
Linear Structure Formula :	CH2(CH2CH2)2NCH2CH2OH	InChI Key :	KZTWONRVIPPDKH-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	18232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.62
TPSA :	23.47 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	9.94 mg/ml ; 0.0769 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	11.8 mg/ml ; 0.0911 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	20.4 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P370+P378-P403+P235	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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