2-(2-Bromoethyl)isoindoline-1,3-dione

Introduction

CAS No. :	574-98-1	MDL No. :	MFCD00005902
Formula :	C10H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	BrCH2CH2N(C(O))2C6H4	InChI Key :	CHZXTOCAICMPQR-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	11325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.4
TPSA :	37.38 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.244 mg/ml ; 0.00096 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.542 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0475 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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