2-Azabicyclo[2.2.2]octane

Introduction

CAS No. :	280-38-6	MDL No. :	MFCD01664956
Formula :	C7H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPUSZZFAYGWAHZ-UHFFFAOYSA-N
M.W :	111.18	Pubchem ID :	9236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.25
TPSA :	12.03 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	6.66 mg/ml ; 0.0599 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	12.6 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	4.99 mg/ml ; 0.0449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P240-P242-P243-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	2920
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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