3-Azabicyclo[3.2.1]octane hydrochloride

Introduction

CAS No. :	20969-02-2	MDL No. :	MFCD22196503
Formula :	C7H14ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYOOHTXASHKGPV-UHFFFAOYSA-N
M.W :	147.65	Pubchem ID :	22923661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	45.22
TPSA :	12.03 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.11 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	3.72 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.63 mg/ml ; 0.0449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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