tert-Butyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

Introduction

CAS No. :	198835-06-2	MDL No. :	MFCD09040745
Formula :	C11H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGENGNQEVDONGO-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	16228785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.49
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	7.4 mg/ml ; 0.035 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	9.22 mg/ml ; 0.0436 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	13.0 mg/ml ; 0.0615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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