Ethyl 2-(2-azabicyclo[2.2.1]heptan-2-yl)acetate

Introduction

CAS No. :	1250423-37-0	MDL No. :	MFCD14650178
Formula :	C10H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZKHJLZDYSGWIT-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	46840056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.05
TPSA :	29.54 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.09 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.51 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	9.16 mg/ml ; 0.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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

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