3-Bromo-5-fluoroisonicotinamide

Introduction

CAS No. :	1353636-72-2	MDL No. :	MFCD20524845
Formula :	C6H4BrFN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CBKWWOPTBBELNC-UHFFFAOYSA-N
M.W :	219.01	Pubchem ID :	71607296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.99
TPSA :	55.98 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.0 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	11.9 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.387 mg/ml ; 0.00177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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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