5-Bromo-3,4-dihydroisoquinolin-1(2H)-one

Introduction

CAS No. :	1109230-25-2	MDL No. :	MFCD11847788
Formula :	C9H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LYXUIQHDUVHEMZ-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	21865472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.91
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.341 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.58 mg/ml ; 0.007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0212 mg/ml ; 0.000094 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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