4-Bromo-6-fluoroisoquinolin-1(2H)-one

Introduction

CAS No. :	1227607-99-9	MDL No. :	MFCD14706174
Formula :	C9H5BrFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLHQSKGXDXYXJD-UHFFFAOYSA-N
M.W :	242.04	Pubchem ID :	45480500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.23
TPSA :	32.86 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.206 mg/ml ; 0.000853 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.71 mg/ml ; 0.00707 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00435 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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