1-Azabicyclo[2.2.2]octan-4-amine dihydrochloride

Introduction

CAS No. :	18339-49-6	MDL No. :	MFCD28014287
Formula :	C7H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNDMJUPLJBOBQZ-UHFFFAOYSA-N
M.W :	199.12	Pubchem ID :	23024149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	55.02
TPSA :	29.26 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.11 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.46 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	36.0 mg/ml ; 0.181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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

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