1,4-Diazabicyclo[3.2.2]nonane

Introduction

CAS No. :	283-38-5	MDL No. :	MFCD14581694
Formula :	C7H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJKNACDCUAFDHD-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	398407
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.06
TPSA :	15.27 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	23.9 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	116.0 mg/ml ; 0.916 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	14.7 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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