5332-26-3|2-(Bromomethyl)isoindoline-1,3-dione

Introduction

CAS No. :	5332-26-3	MDL No. :	MFCD00005897
Formula :	C9H6BrNO2	Boiling Point :	-
Linear Structure Formula :	BrCH2NC(O)C6H4C(O)	InChI Key :	UUSLLECLCKTJQF-UHFFFAOYSA-N
M.W :	240.05	Pubchem ID :	79244
Synonyms :		Chemical Name :	2-(Bromomethyl)isoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.59
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.201 mg/ml ; 0.000835 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.413 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.113 mg/ml ; 0.000472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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