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

Introduction

CAS No. :	153171-22-3	MDL No. :	MFCD04210206
Formula :	C15H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OEIUKCOEPYIPFD-UHFFFAOYSA-N
M.W :	316.15	Pubchem ID :	893620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.91
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0144 mg/ml ; 0.0000457 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.034 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.82
Solubility :	0.000482 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.68

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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