endo-3-Amine-9-methyl-9-azabicyclo[3,3,1]nonane

Introduction

CAS No. :	76272-56-5	MDL No. :	MFCD07374273
Formula :	C9H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	154.25	Pubchem ID :	-
Synonyms :		Chemical Name :	endo-3-Amine-9-methyl-9-azabicyclo[3,3,1]nonane

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 :	50.67
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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	7.08 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	13.5 mg/ml ; 0.0875 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	27.1 mg/ml ; 0.176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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

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