1-(2,2-Diethoxyethyl)piperidine

Introduction

CAS No. :	3616-58-8	MDL No. :	MFCD00006505
Formula :	C11H23NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSHHRRNJQBETGT-UHFFFAOYSA-N
M.W :	201.31	Pubchem ID :	77165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.86
TPSA :	21.7 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.42 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.33 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.5 mg/ml ; 0.00745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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