1-(Bicyclo[2.2.2]octan-2-yl)ethanone

Introduction

CAS No. :	23735-46-8	MDL No. :	MFCD24689648
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWZJCLRMLYBUSN-UHFFFAOYSA-N
M.W :	152.23	Pubchem ID :	12578363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.16
TPSA :	17.07 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.776 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.477 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.87 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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