1,3-Dibromo-2-fluoro-5-nitrobenzene

Introduction

CAS No. :	361436-26-2	MDL No. :	MFCD07779294
Formula :	C6H2Br2FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUGFLGHTSGQDQE-UHFFFAOYSA-N
M.W :	298.89	Pubchem ID :	56776544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.62
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0087 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00603 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.053 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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