2-(4-Oxocyclohexyl)isoindoline-1,3-dione

Introduction

CAS No. :	104618-32-8	MDL No. :	MFCD00158659
Formula :	C14H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PWUJQPNLEZZILN-UHFFFAOYSA-N
M.W :	243.26	Pubchem ID :	11998391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.84
TPSA :	54.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.771 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.24 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0982 mg/ml ; 0.000404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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