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

Introduction

CAS No. :	532-24-1	MDL No. :	MFCD00005549
Formula :	C8H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQXLDOJGLXJCSE-UHFFFAOYSA-N
M.W :	139.19	Pubchem ID :	79038
Synonyms :	NSC 118012;Tropanone	Chemical Name :	8-Methyl-8-azabicyclo[3.2.1]octan-3-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.35
TPSA :	20.31 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	16.8 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	65.0 mg/ml ; 0.467 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	15.9 mg/ml ; 0.114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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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