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

Introduction

CAS No. :	5394-18-3	MDL No. :	MFCD00005905
Formula :	C12H12BrNO2	Boiling Point :	-
Linear Structure Formula :	BrCH2CH2CH2CH2NC2O2C6H4	InChI Key :	UXFWTIGUWHJKDD-UHFFFAOYSA-N
M.W :	282.13	Pubchem ID :	93575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.01
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0961 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.11 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00833 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

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

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