6-Bromo-8-fluoro-3,4-dihydroisoquinolin-1(2H)-one

Introduction

CAS No. :	1242157-15-8	MDL No. :	MFCD22381969
Formula :	C9H7BrFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QNEGTSCEMNYFFK-UHFFFAOYSA-N
M.W :	244.06	Pubchem ID :	59473776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.86
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.263 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.35 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0121 mg/ml ; 0.0000495 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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