1,4-Diazabicyclo[2.2.2]octane

Introduction

CAS No. :	280-57-9	MDL No. :	MFCD00006689
Formula :	C6H12N2	Boiling Point :	-
Linear Structure Formula :	[N(CH2)3]2	InChI Key :	IMNIMPAHZVJRPE-UHFFFAOYSA-N
M.W :	112.17	Pubchem ID :	9237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.35
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-1.14
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	40.6 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (Ali) :	0.47
Solubility :	330.0 mg/ml ; 2.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	78.9 mg/ml ; 0.703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P332+P313-P370+P378-P501	UN#:	1325
Hazard Statements:	H228-H302-H315-H318	Packing Group:	Ⅱ
GHS Pictogram:

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