3-Bromo-1,2,4-trifluoro-5-nitrobenzene

Introduction

CAS No. :	485318-76-1	MDL No. :	MFCD22123591
Formula :	C6HBrF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNDHZMPQFZGUPN-UHFFFAOYSA-N
M.W :	255.98	Pubchem ID :	56973586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.84
TPSA :	45.82 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0954 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.113 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0863 mg/ml ; 0.000337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

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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