7-Bromo-2,3-dihydro-isoindol-1-one

Introduction

CAS No. :	200049-46-3	MDL No. :	MFCD11848600
Formula :	C8H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTWPGJGLJLJZHW-UHFFFAOYSA-N
M.W :	212.04	Pubchem ID :	15315310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.1
TPSA :	29.1 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.705 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	4.46 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0379 mg/ml ; 0.000179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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