1,5-Dibromo-2,3,4-trifluorobenzene

Introduction

CAS No. :	17299-95-5	MDL No. :	MFCD28505052
Formula :	C6HBr2F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJKUGTVPMSPTJV-UHFFFAOYSA-N
M.W :	289.88	Pubchem ID :	11109026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.72
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0121 mg/ml ; 0.0000419 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.115 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00338 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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