8-Methyl-8-azabicyclo[3.2.1]octan-3-amine

Introduction

CAS No. :	98998-25-5	MDL No. :	MFCD00210699
Formula :	C8H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	140.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	45.86
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	13.3 mg/ml ; 0.0945 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	29.0 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	48.1 mg/ml ; 0.343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P241-P242-P243-P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2733
Hazard Statements:	H226-H335-H314	Packing Group:	Ⅲ
GHS Pictogram:

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