Ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

Introduction

CAS No. :	32499-64-2	MDL No. :	MFCD00078171
Formula :	C10H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANEJUHJDPGTVIO-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	401882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.64
TPSA :	46.61 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	11.8 mg/ml ; 0.0597 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	14.9 mg/ml ; 0.0756 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	16.8 mg/ml ; 0.0853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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

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