1-Bromo-3,4,5-trifluorobenzene

Introduction

CAS No. :	138526-69-9	MDL No. :	MFCD00070738
Formula :	C6H2BrF3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKJCELUUIFFSIN-UHFFFAOYSA-N
M.W :	210.98	Pubchem ID :	611409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	34.02
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0675 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.436 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.017 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P273-P202-P240-P210-P233-P201-P243-P241-P242-P264-P280-P370+P378-P391-P308+P313-P362+P364-P303+P361+P353-P332+P313-P305+P351+P338+P310-P403+P235-P405	UN#:	1993
Hazard Statements:	H315-H318-H351-H411-H226	Packing Group:	Ⅲ
GHS Pictogram:

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