4-Bromo-2,3,5,6-tetrafluorobenzonitrile

Introduction

CAS No. :	17823-40-4	MDL No. :	MFCD00075282
Formula :	C7BrF4N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STJZOKCIEOTPDV-UHFFFAOYSA-N
M.W :	253.98	Pubchem ID :	620140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.69
TPSA :	23.79 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0849 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.332 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00887 mg/ml ; 0.0000349 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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