tert-Butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

Introduction

CAS No. :	185099-67-6	MDL No. :	MFCD00673779
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MENILFUADYEXNU-UHFFFAOYSA-N
M.W :	225.28	Pubchem ID :	2794767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.29
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.67 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.87 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	7.29 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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